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Molecule
3Β-Acetoxy-5Α-Androstan-17-One
CAS: 1239-31-2 · C21H32O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1239-31-2
- Molecular Formula
- C21H32O3
- Molecular Mass
- 332.48 g/mol
Identifiers
CAS Registry Number
1239-31-2
SMILES
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChI Key
FDCINQSOYQUNKB-HGDYXINXSA-N
InChI
InChI=1S/C21H32O3/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/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,20-,21-/m0/s1
Names and Synonyms
- 3Β-Acetoxy-5Α-Androstan-17-One Systematic Name
- NSC 120612 Synonym
- Androstan-17-one, 3-(acetyloxy)-, (3β,5α)- Synonym
- 5α-Androstan-17-one, 3β-hydroxy-, acetate Synonym
- (3β,5α)-3-(Acetyloxy)androstan-17-one Synonym
- 3β-Acetoxy-5α-androstan-17-one Synonym
- Epiandrosterone acetate Synonym
- 5α-Androstan-3β-acetoxy-17-one Synonym
- epi-Androsterone acetate Synonym
- Isoandrosterone acetate Synonym
- 5α-Androstan-3β-ol-17-one acetate Synonym
- 17-Oxo-5α-androstan-3β-yl acetate Synonym
- 3β-Acetoxyepiandrosterone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.48 g/mol | CAS Common Chemistry |
| 332.48400000000015 g/mol | RDKit | |
| 332.484 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H32O3/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/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FDCINQSOYQUNKB-HGDYXINXSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | 3β-Acetoxy-5α-androstan-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 | 4.529900000000004 | RDKit |
| 4.5299 | RDKit | |
| Molar Refractivity | 92.28800000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 332.23514488399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 332.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H32O3.
