5a-Androstane-3a,17b-diol.mol
Mrv1652305271900092D
25 28 0 0 0 0 999 V2000
-2.0637 -1.1385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0637 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3492 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3492 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -1.1385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0797 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -0.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5086 0.0990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2933 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2933 1.1789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5086 0.9240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5086 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 0.0990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6348 -0.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6348 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -1.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5482 1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -1.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 0.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
1 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
8 17 1 0 0 0 0
17 18 1 0 0 0 0
3 18 1 0 0 0 0
5 18 1 0 0 0 0
18 19 1 1 0 0 0
1 20 1 6 0 0 0
12 21 1 1 0 0 0
5 22 1 6 0 0 0
17 23 1 6 0 0 0
8 24 1 1 0 0 0
9 25 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022114
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
> <INCHI_KEY>
CBMYJHIOYJEBSB-KHOSGYARSA-N
> <FORMULA>
C19H32O2
> <MOLECULAR_WEIGHT>
292.4562
> <EXACT_MASS>
292.240230268
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
35.24736542564138
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S,5R,7S,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol
> <ALOGPS_LOGP>
3.56
> <JCHEM_LOGP>
3.2037568309999997
> <ALOGPS_LOGS>
-4.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.377705356554483
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217
> <JCHEM_PKA_STRONGEST_BASIC>
-0.7580100340749988
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
84.63119999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022114
> <GENERIC_NAME>
Dihydroandrosterone
$$$$