Molecule ID: 3080587

IUPAC Name: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

Description: The molecule is a 3-oxo Delta(4)-steroid that is pregna-4,6-diene-3,20-dione substituted by a hydroxy group at position 17. It has a role as a contraceptive drug, an antineoplastic agent, an appetite enhancer, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone.

SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C

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

InChI: InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,24H,6-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 2.7