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17Β-Acetoxyandrosta-1,4-Dien-3-One
CAS: 2363-59-9 | C21H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2363-59-9
Molecular Formula:
C21H28O3
Molecular Mass:
328.45 g/mol
Names and Synonyms:
17Β-Acetoxyandrosta-1,4-Dien-3-One
Androsta-1,4-dien-3-one, 17-(acetyloxy)-, (17β)-
Androsta-1,4-dien-3-one, 17β-hydroxy-, acetate
(17β)-17-(Acetyloxy)androsta-1,4-dien-3-one
1-Dehydrotestosterone acetate
1,2-Didehydrotestosterone 17-O-acetate
17β-Acetoxyandrosta-1,4-dien-3-one
Boldenone acetate
Identifiers:
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:
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
Key Properties
Melting Point
149-151 °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 | 328.45 g/mol | CAS Common Chemistry |
| 328.4520000000001 g/mol | RDKit | |
| 328.20384475599997 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 |
| LogP | 4.2260000000000035 | RDKit |
| Molar Refractivity | 92.17000000000004 | RDKit |
