Molecule ID: 101465

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

Description: The molecule is a 3beta-sterol that is cholesterol carrying an oxo group at position 22. It has a role as an EC 1.14.15.6 cholesterol monooxygenase (side-chain-cleaving) inhibitor. It is a 3beta-sterol and a cholestanoid.

SMILES: CC(C)CCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

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

InChI: InChI=1S/C27H44O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 6.6