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Cyproterone acetate

C24H29ClO4 — CID 9880

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(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
SMILESCC(=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
InChIInChI=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
InChIKeyUWFYSQMTEOIJJG-FDTZYFLXSA-N
MW416.95 g/mol
LogP4.61
Rot. Bonds2

About Cyproterone acetate

Cyproterone acetate (PubChem CID 9880) has the molecular formula C24H29ClO4 and a molecular weight of 416.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound NameCyproterone acetate
PubChem CID9880
Molecular FormulaC24H29ClO4
Molecular Weight416.95 g/mol
Exact Mass416.18
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
SMILESCC(=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
InChIInChI=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
InChIKeyUWFYSQMTEOIJJG-FDTZYFLXSA-N
XLogP4.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Megestrol Acetate
CID 11683
Chlormadinone Acetate
CID 9324
Cyproterone
CID 5284537
Medroxyprogesterone Acetate
CID 6279
Chlormadinone
CID 5284533

Frequently Asked Questions

What is the IUPAC name of Cyproterone acetate?
The IUPAC name of Cyproterone acetate (CID 9880) is [(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.
What is the SMILES notation for Cyproterone acetate?
The canonical SMILES for Cyproterone acetate is 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.
What is the InChIKey of Cyproterone acetate?
The InChIKey is UWFYSQMTEOIJJG-FDTZYFLXSA-N. The full InChI is 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.
What are the key properties of Cyproterone acetate?
Cyproterone acetate has a molecular weight of 416.95 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Cyproterone acetate is sourced from PubChem (CID 9880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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