Molecule ID: 443237

IUPAC Name: (3S,4S,5S,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Description: The molecule is a 3beta-sterol that is methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol carrying an additional 4alpha-methyl substituent. It has a role as a mouse metabolite. It is a 3beta-sterol and a Delta(14) steroid. It derives from a hydride of a 5alpha-ergostane.

SMILES: C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C

SELFIES: [C][=C][Branch2][Ring2][N][C][C][C@@H1][Branch1][C][C][C@H1][C][C][=C][C][=C][Branch1][=Branch2][C][C][C@@][Ring1][=Branch1][Ring1][=Branch2][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][Ring1][P][C][Branch1][C][C][C]

InChI: InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 7.9