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3Β-Acetoxyandrost-5-En-17-One
CAS: 853-23-6 | C21H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
853-23-6
Molecular Formula:
C21H30O3
Molecular Mass:
330.47 g/mol
Names and Synonyms:
3Β-Acetoxyandrost-5-En-17-One
Androst-5-en-17-one, 3-(acetyloxy)-, (3β)-
Androst-5-en-17-one, 3β-hydroxy-, acetate
(3β)-3-(Acetyloxy)androst-5-en-17-one
Δ5-Dehydroepiandrosterone 3-acetate
Dehydroepiandrost-5-en-17-one 3-acetate
Dehydroisoandrosterone acetate
SKF 2847
3β-Acetoxyandrost-5-en-17-one
3β-Hydroxyandrost-5-en-17-one 3-acetate
3β-Hydroxy-5-androsten-17-one acetate
trans-Dehydroandrosterone acetate
5-Androsten-3β-ol-17-one acetate
3β-Acetoxydehydroepiandrosterone
Androstenolone acetate
17-Oxoandrost-5-en-3β-yl acetate
3β-Hydroxy-5-androstene-17-one acetate
Dehydroepiandrosterone 3-acetate
Dehydroisoandrosterone 3-acetate
Prasterone acetate
3β-Acetoxy-5-androstene-17-one
3β-Acetyloxyandrost-5-en-17-one
DHEA acetate
Dehydroandrosterone acetate
5-Androstene-3β-ol-17-one-3-acetate
Identifiers:
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:
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
Key Properties
Melting Point
150 °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 | 330.47 g/mol | CAS Common Chemistry |
| 330.46800000000013 g/mol | RDKit | |
| 330.21949481999997 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 |
| LogP | 4.450000000000005 | RDKit |
| Molar Refractivity | 92.26400000000005 | RDKit |
