Molecule ID: 9880

IUPAC Name: [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate

Description: The molecule is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a chlorinated steroid, a steroid ester and an acetate ester. It has a role as an androgen antagonist and a progestin. It derives from a cyproterone.

SMILES: CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C

SELFIES: [C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][Branch2][C]

InChI: InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1

Molecular Properties:
- Polar Surface Area: 60.4 Ų
- LogP: 3.6