Molecule ID: 11687

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

Description: The molecule is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a 20-oxo steroid, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.

SMILES: CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C

SELFIES: [C][C][=Branch1][C][=O][C@@][Branch1][C][O][C@H1][Branch1][C][O][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][Branch1][C]

InChI: InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 2.7