Mrv1652304032007342D
162167 0 0 1 0 999 V2000
-11.4190 13.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5467 2.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9153 18.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6990 11.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7653 12.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3094 2.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3489 12.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7646 4.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5862 13.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8736 4.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9324 12.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2199 5.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1697 12.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 6.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5160 12.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 6.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7533 12.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0996 12.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7840 7.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3369 12.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 8.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 13.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 8.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 13.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4145 9.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 13.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 10.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 13.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 10.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 12.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5661 11.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3253 18.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6841 16.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5342 17.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3214 7.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2318 10.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1511 17.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0527 15.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 12.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5751 19.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2005 12.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3575 18.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9363 11.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4378 12.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 11.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2419 16.7665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5389 18.3792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7115 16.7099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0841 8.2934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9945 10.9354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7691 16.6624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9437 15.0872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5587 13.0742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0213 12.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 18.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4176 16.7318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9297 17.8227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5199 11.5645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4979 16.4606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7378 7.7901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6482 10.4322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2113 15.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5005 8.1046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4885 13.7662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6095 8.9224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7258 13.4516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7766 14.7097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5975 14.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3214 13.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4109 10.7467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1071 17.0170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0355 16.0006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4303 14.2065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8662 12.0677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0721 13.9549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9557 9.4257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0139 14.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2653 17.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0884 15.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5026 17.3241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3020 15.3388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9754 17.4283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2826 11.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7840 13.0113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 18.0721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 17.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2124 7.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1229 9.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7090 18.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3990 16.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6870 11.9419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 20.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1818 18.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8274 10.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 11.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6240 17.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3616 19.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1024 16.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0876 11.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1796 19.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 15.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6288 6.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5393 9.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 15.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1542 7.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 13.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3721 9.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6169 12.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8856 15.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9190 17.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3742 18.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6975 15.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2657 14.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3094 13.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1035 11.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1930 9.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1811 14.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9050 13.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3602 14.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9751 12.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0647 10.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9448 16.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8935 16.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4777 15.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1930 14.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 10.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 12.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 12.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2199 10.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7997 17.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 18.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3206 17.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9751 7.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8856 10.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5933 16.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7064 15.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2124 12.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8598 16.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 17.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1736 11.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8888 15.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3915 7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3020 9.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3870 15.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2632 8.4192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2512 14.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8468 8.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3796 12.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6676 13.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 14.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0841 13.7032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7572 11.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9498 16.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3802 15.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5393 15.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6288 12.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 13.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7184 9.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3960 15.1264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 2 0 0 0 0
34 32 1 0 0 0 0
45 3 1 4 0 0 0
46 4 1 4 0 0 0
47 44 1 0 0 0 0
48 33 1 0 0 0 0
48 47 1 0 0 0 0
49 36 1 0 0 0 0
50 35 1 0 0 0 0
51 37 1 0 0 0 0
52 38 1 1 0 0 0
53 39 1 1 0 0 0
54 40 1 0 0 0 0
55 41 1 6 0 0 0
56 42 1 1 0 0 0
57 34 1 0 0 0 0
58 43 1 0 0 0 0
59 49 1 0 0 0 0
60 50 1 0 0 0 0
62 51 1 0 0 0 0
63 52 1 0 0 0 0
64 53 1 0 0 0 0
65 54 1 0 0 0 0
66 63 1 0 0 0 0
68 66 1 0 0 0 0
69 67 1 0 0 0 0
71 55 1 0 0 0 0
71 67 1 0 0 0 0
72 56 1 0 0 0 0
73 61 1 0 0 0 0
73 64 1 0 0 0 0
74 60 1 0 0 0 0
74 62 1 1 0 0 0
75 59 1 0 0 0 0
75 65 1 1 0 0 0
76 70 1 0 0 0 0
76 72 1 0 0 0 0
77 61 1 0 0 0 0
78 69 1 0 0 0 0
79 68 1 0 0 0 0
80 70 1 0 0 0 0
83 35 1 0 0 0 0
83 81 1 6 0 0 0
84 36 1 0 0 0 0
84 82 1 6 0 0 0
85 45 2 0 0 0 0
59 85 1 1 0 0 0
86 46 2 0 0 0 0
61 86 1 6 0 0 0
87 47 1 4 0 0 0
87 57 2 0 0 0 0
88 58 2 0 0 0 0
60 88 1 1 0 0 0
89 37 1 0 0 0 0
90 38 1 0 0 0 0
91 39 1 0 0 0 0
92 40 1 0 0 0 0
93 41 1 0 0 0 0
94 42 1 0 0 0 0
95 43 1 0 0 0 0
96 45 1 0 0 0 0
97 46 1 0 0 0 0
98 48 1 0 0 0 0
49 99 1 1 0 0 0
50100 1 1 0 0 0
51101 1 1 0 0 0
102 57 1 0 0 0 0
58103 1 4 0 0 0
62104 1 6 0 0 0
63105 1 1 0 0 0
64106 1 1 0 0 0
65107 1 6 0 0 0
66108 1 1 0 0 0
67109 1 6 0 0 0
68110 1 1 0 0 0
69111 1 1 0 0 0
70112 1 1 0 0 0
113 81 2 0 0 0 0
114 81 1 0 0 0 0
115 82 2 0 0 0 0
116 82 1 0 0 0 0
117 44 1 0 0 0 0
78117 1 6 0 0 0
118 53 1 0 0 0 0
118 77 1 0 0 0 0
119 52 1 0 0 0 0
119 79 1 0 0 0 0
120 55 1 0 0 0 0
120 78 1 0 0 0 0
121 56 1 0 0 0 0
121 80 1 0 0 0 0
71122 1 6 0 0 0
80122 1 1 0 0 0
72123 1 1 0 0 0
77123 1 1 0 0 0
73124 1 6 0 0 0
79124 1 1 0 0 0
54125 1 1 0 0 0
83125 1 1 0 0 0
126 74 1 0 0 0 0
126 83 1 0 0 0 0
127 75 1 0 0 0 0
127 84 1 0 0 0 0
76128 1 1 0 0 0
84128 1 1 0 0 0
129 31 1 0 0 0 0
130 33 1 0 0 0 0
131 47 1 0 0 0 0
132 48 1 0 0 0 0
49133 1 6 0 0 0
50134 1 6 0 0 0
51135 1 1 0 0 0
52136 1 6 0 0 0
53137 1 6 0 0 0
54138 1 1 0 0 0
55139 1 1 0 0 0
56140 1 6 0 0 0
59141 1 1 0 0 0
60142 1 1 0 0 0
61143 1 1 0 0 0
62144 1 1 0 0 0
63145 1 6 0 0 0
64146 1 6 0 0 0
65147 1 1 0 0 0
66148 1 6 0 0 0
67149 1 1 0 0 0
68150 1 1 0 0 0
69151 1 6 0 0 0
70152 1 1 0 0 0
71153 1 6 0 0 0
72154 1 6 0 0 0
73155 1 6 0 0 0
74156 1 6 0 0 0
75157 1 6 0 0 0
76158 1 6 0 0 0
77159 1 6 0 0 0
78160 1 1 0 0 0
79161 1 6 0 0 0
80162 1 6 0 0 0
M END
> <DATABASE_ID>
LMDB00956
> <DATABASE_NAME>
LMDB
> <SMILES>
[H]C(CCCCCCCCCCCCC)=C([H])C([H])(O)C([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])N=C(C)O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)[C@@]([H])(O3)[C@]([H])(O)[C@@]([H])(CO)O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(O)CO)[C@@]([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C84H148N4O40/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(102)87-47(48(98)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-117-78-69(111)67(109)71(55(41-93)120-78)122-80-70(112)76(72(56(42-94)121-80)123-77-61(86-46(4)97)73(64(106)53(39-91)118-77)124-79-68(110)66(108)63(105)52(38-90)119-79)128-84(82(115)116)36-49(99)59(85-45(3)96)75(127-84)65(107)54(40-92)125-83(81(113)114)35-50(100)60(88-58(103)43-95)74(126-83)62(104)51(101)37-89/h31,33,47-56,59-80,89-95,98-101,104-112H,5-30,32,34-44H2,1-4H3,(H,85,96)(H,86,97)(H,87,102)(H,88,103)(H,113,114)(H,115,116)/b33-31+/t47?,48?,49-,50-,51+,52+,53+,54+,55+,56+,59+,60+,61+,62+,63-,64-,65+,66-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77-,78+,79-,80-,83+,84-/m0/s1
> <INCHI_KEY>
VPUOVUBYFYUBRY-INNWTUFDSA-N
> <FORMULA>
C84H148N4O40
> <MOLECULAR_WEIGHT>
1854.096
> <EXACT_MASS>
1852.966985582
> <JCHEM_ACCEPTOR_COUNT>
44
> <JCHEM_ATOM_COUNT>
276
> <JCHEM_AVERAGE_POLARIZABILITY>
198.28997475313307
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R,6R)-2-{[(1S,2R)-1-[(2R,3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-({3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl}oxy)-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-[(1,2-dihydroxyethylidene)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.56
> <JCHEM_LOGP>
1.1657324110991938
> <ALOGPS_LOGS>
-4.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.092080101420857
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.642963982104243
> <JCHEM_PKA_STRONGEST_BASIC>
2.162842569534747
> <JCHEM_POLAR_SURFACE_AREA>
720.3200000000005
> <JCHEM_REFRACTIVITY>
440.0637999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
60
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-2-{[(1S,2R)-1-[(2R,3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-({3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl}oxy)-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-[(1,2-dihydroxyethylidene)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00956
> <GENERIC_NAME>
Disialoganglioside Ib
$$$$