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Molecule
17Β-Acetoxyandrosta-1,4-Dien-3-One
CAS: 2363-59-9 · C21H28O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2363-59-9
- Molecular Formula
- C21H28O3
- Molecular Mass
- 328.45 g/mol
Identifiers
CAS Registry Number
2363-59-9
SMILES
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChI Key
KPCDGGNHYODURF-PXQJOHHUSA-N
InChI
InChI=1S/C21H28O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1
Names and Synonyms
- 17Β-Acetoxyandrosta-1,4-Dien-3-One Systematic Name
- Androsta-1,4-dien-3-one, 17-(acetyloxy)-, (17β)- Synonym
- Androsta-1,4-dien-3-one, 17β-hydroxy-, acetate Synonym
- (17β)-17-(Acetyloxy)androsta-1,4-dien-3-one Synonym
- 1-Dehydrotestosterone acetate Synonym
- 1,2-Didehydrotestosterone 17-O-acetate Synonym
- 17β-Acetoxyandrosta-1,4-dien-3-one Synonym
- Boldenone acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.45 g/mol | CAS Common Chemistry |
| 328.4520000000001 g/mol | RDKit | |
| 328.452 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C2CCC4(C)C(OC(=O)C)CCC34)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KPCDGGNHYODURF-PXQJOHHUSA-N | CAS Common Chemistry |
| Melting Point | 149-151 °C | CAS Common Chemistry |
| Name | 17β-Acetoxyandrosta-1,4-dien-3-one | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 4.2260000000000035 | RDKit |
| 4.226 | RDKit | |
| Molar Refractivity | 92.17000000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 328.20384475599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 328.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28O3.
