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Molecule
Testosterone, Decanoate
CAS: 5721-91-5 · C29H46O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5721-91-5
- Molecular Formula
- C29H46O3
- Molecular Mass
- 442.68 g/mol
Identifiers
CAS Registry Number
5721-91-5
SMILES
CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
LBERVHLCXUMDOT-MPZZESAYSA-N
InChI
InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1
Names and Synonyms
- Testosterone, Decanoate Synonym
- Androst-4-en-3-one, 17-[(1-oxodecyl)oxy]-, (17β)- Synonym
- Testosterone, decanoate Synonym
- Decanoic acid, ester with testosterone Synonym
- (17β)-17-[(1-Oxodecyl)oxy]androst-4-en-3-one Synonym
- Testosterone caprinate Synonym
- Testosterone 17-caprinate Synonym
- Testosterone 17-decanoate Synonym
- Testosterone caprate Synonym
- 17β-Hydroxyandrost-4-en-3-one decanoate Synonym
- NSC 26642 Synonym
- 4-Androstene-17β-ol-3-one decanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.68 g/mol | CAS Common Chemistry |
| 442.68400000000037 g/mol | RDKit | |
| 442.684 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LBERVHLCXUMDOT-MPZZESAYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | Testosterone, decanoate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 7.570800000000009 | RDKit |
| 7.5708 | RDKit | |
| Molar Refractivity | 129.20000000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8621 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 442.34469533199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 442.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C29H46O3.
