Molecule ID: 11987811

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

Description: The molecule is a 3-oxo Delta(4)-steroid that is pregn-4-en-3-one carrying two hydroxy substituents at positions 20 and 21. It has a role as a bacterial xenobiotic metabolite, an Escherichia coli metabolite and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It is a 3-oxo-Delta(4) steroid, a 20-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.

SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(O)CO

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

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/h11,15-19,22,24H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 3.1