Mrv1652302102020372D
43 47 0 0 1 0 999 V2000
2.0307 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -0.2182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4511 0.2673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8269 0.5577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0148 0.7029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4830 0.0722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6708 0.2174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5660 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1390 1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8587 2.0142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6072 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0466 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7663 2.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7951 0.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3905 0.9934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0596 1.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9511 1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3905 2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8875 -0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9542 3.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2981 3.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 1.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6390 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7314 -0.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 1.3336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8783 0.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6708 1.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5784 2.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0754 -0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3269 1.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9829 0.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
11 2 1 0 0 0 0
11 10 1 0 0 0 0
12 3 1 0 0 0 0
12 10 1 0 0 0 0
13 5 1 0 0 0 0
13 11 1 0 0 0 0
14 8 1 0 0 0 0
14 13 1 0 0 0 0
15 4 1 0 0 0 0
15 14 1 0 0 0 0
16 6 1 0 0 0 0
16 15 1 0 0 0 0
17 7 1 0 0 0 0
19 18 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 21 1 0 0 0 0
23 20 1 0 0 0 0
24 1 1 6 0 0 0
24 9 1 0 0 0 0
24 16 1 0 0 0 0
24 17 1 0 0 0 0
25 17 2 0 0 0 0
26 18 1 0 0 0 0
19 27 1 1 0 0 0
28 20 1 0 0 0 0
29 22 2 0 0 0 0
30 22 1 0 0 0 0
12 31 1 1 0 0 0
23 31 1 6 0 0 0
32 21 1 0 0 0 0
32 23 1 0 0 0 0
11 33 1 6 0 0 0
12 34 1 6 0 0 0
13 35 1 6 0 0 0
14 36 1 1 0 0 0
15 37 1 6 0 0 0
16 38 1 1 0 0 0
39 18 1 0 0 0 0
19 40 1 6 0 0 0
41 20 1 0 0 0 0
42 21 1 0 0 0 0
23 43 1 1 0 0 0
M END
> <DATABASE_ID>
LMDB01075
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@]([H])(CC[C@]12[H])O[C@]1([H])OC([H])(C(O)=O)[C@@]([H])(O)C([H])(O)C1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C24H36O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h11-16,18-21,23,26-28H,2-10H2,1H3,(H,29,30)/t11-,12-,13+,14-,15-,16+,18?,19+,20?,21?,23-,24+/m1/s1
> <INCHI_KEY>
JGNAYBFRYHOLMC-QJOJGNLZSA-N
> <FORMULA>
C24H36O8
> <MOLECULAR_WEIGHT>
452.544
> <EXACT_MASS>
452.241018119
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
48.76181970184238
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,6R)-3,4,5-trihydroxy-6-{[(1R,2S,5R,7R,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.48
> <JCHEM_LOGP>
2.016676308999999
> <ALOGPS_LOGS>
-3.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.22761882705361
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.549131903944026
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864992265439627
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
111.61449999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.74e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R)-3,4,5-trihydroxy-6-{[(1R,2S,5R,7R,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01075
> <GENERIC_NAME>
19-Norandrosterone 3-glucuronide
$$$$