Molecule ID: 21151226

IUPAC Name: (5R,8S,9S,10S,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

Description: The molecule is a 3-oxo-5beta-steroid formed from aldosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 18-oxo steroid, a 20-oxo steroid, a steroid aldehyde, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from an aldosterone. 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=O)[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][Ring1][C][=O][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C@@H1][Ring1][S][Ring1][O]

InChI: InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16-,17+,19-,20+,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 91.7 Ų
- LogP: 1.1