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Molecule
Clostebol
CAS: 1093-58-9 · C19H27ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1093-58-9
- Molecular Formula
- C19H27ClO2
- Molecular Mass
- 322.88 g/mol
Identifiers
CAS Registry Number
1093-58-9
SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChI Key
KCZCIYZKSLLNNH-FBPKJDBXSA-N
InChI
InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1
Names and Synonyms
- Clostebol Synonym
- Androst-4-en-3-one, 4-chloro-17-hydroxy-, (17β)- Synonym
- Androst-4-en-3-one, 4-chloro-17β-hydroxy- Synonym
- Testosterone, 4-chloro- Synonym
- (17β)-4-Chloro-17-hydroxyandrost-4-en-3-one Synonym
- 4-Chlorotestosterone Synonym
- Cholostebol Synonym
- 4-Chloro-17β-hydroxyandrost-4-en-3-one Synonym
- Clostebol Synonym
- Chlortestosterone Synonym
- 4-Chloro-3-oxo-17β-hydroxyandrost-4-ene Synonym
- 4-Androstene-4-chloro-17β-ol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.88 g/mol | CAS Common Chemistry |
| 322.87600000000003 g/mol | RDKit | |
| 322.876 g/mol | RDKit | |
| 322.873 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(Cl)=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KCZCIYZKSLLNNH-FBPKJDBXSA-N | CAS Common Chemistry |
| Melting Point | 189 °C | CAS Common Chemistry |
| Name | Clostebol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.445700000000004 | RDKit |
| 4.4457 | RDKit | |
| Molar Refractivity | 87.51280000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8421 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 322.16995778399996 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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120
100
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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.
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MW = 322.88 g/mol. Edit any field — others recompute live.
