Molecule ID: 257630

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

Description: The molecule is a 3-oxo-5beta-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from an 11-deoxycorticosterone. It derives from a hydride of a pregnane.

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

SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C@@H1][Ring1][=C][Ring1][#Branch2]

InChI: InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 3.8