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Molecule
Cyproterone
CAS: 2098-66-0 · C22H27ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2098-66-0
- Molecular Formula
- C22H27ClO3
- Molecular Mass
- 374.91 g/mol
Identifiers
CAS Registry Number
2098-66-0
SMILES
CC(=O)[C@@]1(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
DUSHUSLJJMDGTE-ZJPMUUANSA-N
InChI
InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1
Names and Synonyms
- Cyproterone Synonym
- 3′H-Cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione, 6-chloro-1,2-dihydro-17-hydroxy-, (1β,2β)- Synonym
- 3′H-Cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione, 6-chloro-1β,2β-dihydro-17-hydroxy- Synonym
- Pregna-4,6-diene-3,20-dione, 6-chloro-17-hydroxy-1α,2α-methylene- Synonym
- (1β,2β)-6-Chloro-1,2-dihydro-17-hydroxy-3′H-cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione Synonym
- 6-Chloro-17-hydroxy-1α,2α-methylenepregna-4,6-diene-3,20-dione Synonym
- Cyproterone Synonym
- SH 80881 Synonym
- 1,2α-Methylene-6-chloro-6-17α-hydroxyprogesterone Synonym
- 6-Chloro-6-dehydro-17α-hydroxy-1,2α-methyleneprogesterone Synonym
- 6-Chloro-1,2α-methylene-4,6-pregnadien-17α-ol-3,20-dione Synonym
- SH 881 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.91 g/mol | CAS Common Chemistry |
| 374.9080000000002 g/mol | RDKit | |
| 374.908 g/mol | RDKit | |
| 374.905 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C2C(Cl)=CC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)C5CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DUSHUSLJJMDGTE-ZJPMUUANSA-N | CAS Common Chemistry |
| Melting Point | 237.5-240 °C | CAS Common Chemistry |
| Name | Cyproterone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 4.036800000000003 | RDKit |
| 4.0368 | RDKit | |
| Molar Refractivity | 99.40580000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 374.16487240400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 374.91 g/mol. Edit any field — others recompute live.
