Molecule ID: 10386423

IUPAC Name: (3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

Description: The molecule is a cholestanoid that is 5alpha-cholestan-3beta-ol carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a cholestanoid, a 7-oxo steroid and a 3beta-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.

SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]

InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-23,25,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23+,25+,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 7.7