Molecule ID: 5311364

IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

Description: The molecule is an 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone. It has a role as a human metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, an 11-oxo steroid, a corticosteroid and a primary alpha-hydroxy ketone. It derives from a corticosterone.

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

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

InChI: InChI=1S/C21H28O4/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/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 71.4 Ų
- LogP: 1.8