cyproterone acetate   

GtoPdb Ligand ID: 2865

Synonyms: Androcur® | Cyprostat® | SH-714
cyproterone acetate is an approved drug
Compound class: Synthetic organic
Comment: Cyproterone acetate is a steroidal, pure antiandrogen pharmaceutical agent.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 60.44
Molecular weight 416.18
XLogP 3.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C
Isomeric SMILES CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)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
InChI Key UWFYSQMTEOIJJG-FDTZYFLXSA-N
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Molecular structure representations generated using Open Babel