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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
Names and Synonyms:
3Β-Acetoxy-5Α-Androstan-17-One
NSC 120612
Androstan-17-one, 3-(acetyloxy)-, (3β,5α)-
5α-Androstan-17-one, 3β-hydroxy-, acetate
(3β,5α)-3-(Acetyloxy)androstan-17-one
3β-Acetoxy-5α-androstan-17-one
Epiandrosterone acetate
5α-Androstan-3β-acetoxy-17-one
epi-Androsterone acetate
Isoandrosterone acetate
5α-Androstan-3β-ol-17-one acetate
17-Oxo-5α-androstan-3β-yl acetate
3β-Acetoxyepiandrosterone
Identifiers:
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:
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
Key Properties
Melting Point
103-104 °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 | 332.48 g/mol | CAS Common Chemistry |
| 332.48400000000015 g/mol | RDKit | |
| 332.23514488399996 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 |
| LogP | 4.529900000000004 | RDKit |
| Molar Refractivity | 92.28800000000007 | RDKit |
