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Molecule
Testosterone, Undecanoate
CAS: 5949-44-0 · C30H48O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5949-44-0
- Molecular Formula
- C30H48O3
- Molecular Mass
- 456.71 g/mol
Identifiers
CAS Registry Number
5949-44-0
SMILES
CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
UDSFVOAUHKGBEK-CNQKSJKFSA-N
InChI
InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1
Names and Synonyms
- Testosterone, Undecanoate Synonym
- Androst-4-en-3-one, 17-[(1-oxoundecyl)oxy]-, (17β)- Synonym
- Testosterone, undecanoate Synonym
- Undecanoic acid, ester with testosterone Synonym
- (17β)-17-[(1-Oxoundecyl)oxy]androst-4-en-3-one Synonym
- Testosterone undecylate Synonym
- Andriol Synonym
- Org 538 Synonym
- Undestor Synonym
- Andriol Testocaps Synonym
- Nebido Synonym
- Testocaps Synonym
- Rextoro Synonym
- Jatenzo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.71 g/mol | CAS Common Chemistry |
| 456.7110000000004 g/mol | RDKit | |
| 456.711 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UDSFVOAUHKGBEK-CNQKSJKFSA-N | CAS Common Chemistry |
| Melting Point | 45-47.5 °C | CAS Common Chemistry |
| Name | Testosterone, undecanoate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 7.960900000000009 | RDKit |
| 7.9609 | RDKit | |
| Molar Refractivity | 133.81700000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 456.36034539599996 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 = 456.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H48O3.
