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Molecule
Testosterone Phenylpropionate
CAS: 1255-49-8 · C28H36O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1255-49-8
- Molecular Formula
- C28H36O3
- Molecular Mass
- 420.59 g/mol
Identifiers
CAS Registry Number
1255-49-8
SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
InChI Key
HHSXYDOROIURIP-FEZCWRLCSA-N
InChI
InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1
Names and Synonyms
- Testosterone Phenylpropionate Common Name
- Androst-4-en-3-one, 17-(1-oxo-3-phenylpropoxy)-, (17β)- Synonym
- Testosterone, hydrocinnamate Synonym
- Hydrocinnamic acid, ester with testosterone Synonym
- (17β)-17-(1-Oxo-3-phenylpropoxy)androst-4-en-3-one Synonym
- Hydrocinnamic acid, testosterone ester Synonym
- Testosterone phenylpropionate Synonym
- 3-Oxoandrost-4-en-17β-yl β-phenylpropionate Synonym
- Testosterone 17-phenylpropionate Synonym
- Retandrol Synonym
- Testosterone phenpropionate Synonym
- Androject Synonym
- NSC 26643 Synonym
- Testosterone phenylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.59 g/mol | CAS Common Chemistry |
| 420.5930000000002 g/mol | RDKit | |
| 420.593 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CCC=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HHSXYDOROIURIP-FEZCWRLCSA-N | CAS Common Chemistry |
| Melting Point | 116.5 °C | CAS Common Chemistry |
| Name | Testosterone phenylpropionate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 6.062900000000006 | RDKit |
| 6.0629 | RDKit | |
| Molar Refractivity | 121.35300000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 420.26644501199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 420.59 g/mol. Edit any field — others recompute live.
