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Testosterone, Benzoate
CAS: 2088-71-3 | C26H32O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2088-71-3
Molecular Formula:
C26H32O3
Molecular Mass:
392.54 g/mol
Names and Synonyms:
Testosterone, Benzoate
Androst-4-en-3-one, 17-(benzoyloxy)-, (17β)-
Testosterone, benzoate
(17β)-17-(Benzoyloxy)androst-4-en-3-one
17β-Benzoyloxyandrost-4-en-3-one
Androst-4-en-17β-ol-3-one benzoate
Testosterone 17-benzoate
17β-Hydroxyandrost-4-en-3-one benzoate
NSC 524278
4-Androstene-17β-ol-3-one benzoate
Identifiers:
SMILES:
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChI:
InChI=1S/C26H32O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,16,20-23H,8-15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1
Key Properties
Melting Point
200 °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 | 392.54 g/mol | CAS Common Chemistry |
| 392.5390000000001 g/mol | RDKit | |
| 392.23514488399996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C26H32O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,16,20-23H,8-15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RZJSCADWIWNGKI-IXKNJLPQSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | Testosterone, benzoate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 5.743900000000005 | RDKit |
| Molar Refractivity | 112.35550000000003 | RDKit |
