Mrv1652302102020362D
57 60 0 0 1 0 999 V2000
-12.8605 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3993 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0403 -3.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6985 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2136 -0.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 -1.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 -0.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
23 22 1 0 0 0 0
24 22 1 0 0 0 0
25 21 1 0 0 0 0
27 26 1 0 0 0 0
29 28 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
35 2 1 0 0 0 0
35 3 1 0 0 0 0
35 23 1 0 0 0 0
36 4 1 1 0 0 0
36 24 1 0 0 0 0
37 26 2 0 0 0 0
37 34 1 0 0 0 0
38 30 1 0 0 0 0
38 34 1 0 0 0 0
39 27 1 0 0 0 0
40 28 1 0 0 0 0
40 36 1 6 0 0 0
41 29 1 0 0 0 0
41 39 1 0 0 0 0
42 31 1 0 0 0 0
42 39 1 0 0 0 0
43 25 1 0 0 0 0
44 5 1 6 0 0 0
44 32 1 0 0 0 0
44 37 1 0 0 0 0
44 42 1 0 0 0 0
45 6 1 6 0 0 0
45 33 1 0 0 0 0
45 40 1 0 0 0 0
45 41 1 0 0 0 0
46 43 2 0 0 0 0
38 47 1 6 0 0 0
47 43 1 0 0 0 0
48 12 1 0 0 0 0
49 13 1 0 0 0 0
50 14 1 0 0 0 0
51 15 1 0 0 0 0
36 52 1 6 0 0 0
38 53 1 1 0 0 0
39 54 1 6 0 0 0
40 55 1 1 0 0 0
41 56 1 1 0 0 0
42 57 1 1 0 0 0
M END
> <DATABASE_ID>
LMDB00955
> <DATABASE_NAME>
LMDB
> <SMILES>
[H]\C(CCCCCC)=C(\[H])/C(/[H])=C(/[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h12-15,26,35-36,38-42H,7-11,16-25,27-34H2,1-6H3/b13-12+,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
> <INCHI_KEY>
QSYLQVWJIMNXAX-HIAMTALESA-N
> <FORMULA>
C45H76O2
> <MOLECULAR_WEIGHT>
649.101
> <EXACT_MASS>
648.584531687
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
87.19840118685156
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,11E)-octadeca-9,11-dienoate
> <ALOGPS_LOGP>
10.52
> <JCHEM_LOGP>
14.19923694966667
> <ALOGPS_LOGS>
-8.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
205.64310000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.61e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,11E)-octadeca-9,11-dienoate
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00955
> <GENERIC_NAME>
CE(18:2(9,11))
$$$$