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Cyproterone
CAS: 2098-66-0 | C22H27ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2098-66-0
Molecular Formula:
C22H27ClO3
Molecular Mass:
374.91 g/mol
Names and Synonyms:
Cyproterone
3′H-Cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione, 6-chloro-1,2-dihydro-17-hydroxy-, (1β,2β)-
3′H-Cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione, 6-chloro-1β,2β-dihydro-17-hydroxy-
Pregna-4,6-diene-3,20-dione, 6-chloro-17-hydroxy-1α,2α-methylene-
(1β,2β)-6-Chloro-1,2-dihydro-17-hydroxy-3′H-cyclopropa[1,2]pregna-1,4,6-triene-3,20-dione
6-Chloro-17-hydroxy-1α,2α-methylenepregna-4,6-diene-3,20-dione
Cyproterone
SH 80881
1,2α-Methylene-6-chloro-6-17α-hydroxyprogesterone
6-Chloro-6-dehydro-17α-hydroxy-1,2α-methyleneprogesterone
6-Chloro-1,2α-methylene-4,6-pregnadien-17α-ol-3,20-dione
SH 881
Identifiers:
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:
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
Key Properties
Melting Point
237.5-240 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.91 g/mol | CAS Common Chemistry |
| 374.9080000000002 g/mol | RDKit | |
| 374.16487240400005 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 99.40580000000003 | RDKit |
