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Molecule
Cyproterone Acetate
CAS: 427-51-0 · C24H29ClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 427-51-0
- Molecular Formula
- C24H29ClO4
- Molecular Mass
- 416.95 g/mol
Identifiers
CAS Registry Number
427-51-0
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
InChI Key
UWFYSQMTEOIJJG-FDTZYFLXSA-N
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
Names and Synonyms
- Cyproterone Acetate Synonym
- 3′H-Cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione, 17-(acetyloxy)-6-chloro-1,2-dihydro-, (1β,2β)- Synonym
- 3′H-Cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione, 6-chloro-1β,2β-dihydro-17-hydroxy-, acetate Synonym
- Pregna-4,6-diene-3,20-dione, 6-chloro-17-hydroxy-1α,2α-methylene-, acetate Synonym
- Cyclopropa[1,2]cyclopenta[a]phenanthrene, 3′H-cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione deriv. Synonym
- (1β,2β)-17-(Acetyloxy)-6-chloro-1,2-dihydro-3′H-cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione Synonym
- SH 714 Synonym
- 17α-Acetoxy-6-chloro-1α,2α-methylenepregna-4,6-diene-3,20-dione Synonym
- 6-Chloro-1,2α-methylene-6-dehydro-17α-hydroxyprogesterone acetate Synonym
- 6-Chloro-17-hydroxy-1α,2α-methylenepregna-4,6-diene-3,20-dione acetate Synonym
- 6-Chloro-1,2α-methylene-17α-hydroxy-Δ6-progesterone acetate Synonym
- Cyproterone acetate Synonym
- 1,2α-Methylene-6-chloro-pregna-4,6-diene-3,20-dione 17α-acetate Synonym
- 1,2α-Methylene-6-chloro-Δ4,6-pregnadien-17α-ol-3,20-dione acetate Synonym
- Cyproterone 17α-acetate Synonym
- 3′H-Cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione Synonym
- Cyproterone 17-O-acetate Synonym
- 1,2α-Methylene-6-chloro-17α-acetoxy-4,6-pregnadiene-3,20-dione Synonym
- Androcur Synonym
- Cyproviron Synonym
- Cyprostat Synonym
- CPA Synonym
- NSC 81430 Synonym
- Androcur Depot Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.95 g/mol | CAS Common Chemistry |
| 416.9450000000003 g/mol | RDKit | |
| 416.945 g/mol | RDKit | |
| 416.942 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1(C(=O)C)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=UWFYSQMTEOIJJG-FDTZYFLXSA-N | CAS Common Chemistry |
| Melting Point | 200-201 °C | CAS Common Chemistry |
| Name | Cyproterone acetate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 4.607600000000004 | RDKit |
| 4.6076 | RDKit | |
| Molar Refractivity | 108.95300000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7083 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 416.175437088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 416.95 g/mol. Edit any field — others recompute live.
