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Molecule
3Β-Acetoxyandrost-5-En-17-One
CAS: 853-23-6 · C21H30O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 853-23-6
- Molecular Formula
- C21H30O3
- Molecular Mass
- 330.47 g/mol
Identifiers
CAS Registry Number
853-23-6
SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChI Key
NCMZQTLCXHGLOK-ZKHIMWLXSA-N
InChI
InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
Names and Synonyms
- 3Β-Acetoxyandrost-5-En-17-One Systematic Name
- 3β-Hydroxy-5-androstene-17-one acetate Synonym
- Dehydroepiandrosterone 3-acetate Synonym
- Dehydroisoandrosterone 3-acetate Synonym
- Prasterone acetate Synonym
- 3β-Acetoxy-5-androstene-17-one Synonym
- 3β-Acetyloxyandrost-5-en-17-one Synonym
- DHEA acetate Synonym
- Dehydroandrosterone acetate Synonym
- Androst-5-en-17-one, 3-(acetyloxy)-, (3β)- Synonym
- Androst-5-en-17-one, 3β-hydroxy-, acetate Synonym
- (3β)-3-(Acetyloxy)androst-5-en-17-one Synonym
- Δ5-Dehydroepiandrosterone 3-acetate Synonym
- Dehydroepiandrost-5-en-17-one 3-acetate Synonym
- Dehydroisoandrosterone acetate Synonym
- SKF 2847 Synonym
- 3β-Acetoxyandrost-5-en-17-one Synonym
- 3β-Hydroxyandrost-5-en-17-one 3-acetate Synonym
- 3β-Hydroxy-5-androsten-17-one acetate Synonym
- trans-Dehydroandrosterone acetate Synonym
- 5-Androsten-3β-ol-17-one acetate Synonym
- 3β-Acetoxydehydroepiandrosterone Synonym
- Androstenolone acetate Synonym
- 17-Oxoandrost-5-en-3β-yl acetate Synonym
- 5-Androstene-3β-ol-17-one-3-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.47 g/mol | CAS Common Chemistry |
| 330.46800000000013 g/mol | RDKit | |
| 330.468 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NCMZQTLCXHGLOK-ZKHIMWLXSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | 3β-Acetoxyandrost-5-en-17-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 | 4.450000000000005 | RDKit |
| 4.45 | RDKit | |
| Molar Refractivity | 92.26400000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8095 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 330.21949481999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 330.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H30O3.
