Molecule ID: 21145110

IUPAC Name: (5R,8S,9S,10S,11S,13S,14S,17S)-11-hydroxy-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 corticosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone. It derives from a hydride of a pregnane.

SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[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@@H1][Branch1][C][O][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/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16-,17+,19-,20+,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 2.4