Molecule ID: 11954137

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

Description: The molecule is an androstanoid that is 5alpha-androstane substituted by a methyl group at position 4, a hydroxy group at position 17 and an oxo group at position 3. It is a 17beta-hydroxy steroid, an androstanoid, a 3-oxo-5alpha-steroid and a 4alpha-methyl-3-oxosteroid. It derives from a hydride of a 5alpha-androstane.

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

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

InChI: InChI=1S/C20H32O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h12-16,18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 4.2