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| CAS No.: | 5949-44-0 |
|---|---|
| Name: | Testosterone undecanoate |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C30H48O3 |
| Molecular Weight: | 456.709 |
| Synonyms: | Testosterone,undecanoate (6CI,7CI,8CI);Undecanoic acid, ester with testosterone (8CI);Andriol;Andriol Testocaps;Nebido;Org 538;Testosterone undecylate;Undestor; |
| EINECS: | 227-712-6 |
| Density: | 1.03 g/cm3 |
| Melting Point: | 39-42°C(lit.) |
| Boiling Point: | 550.7 °C at 760 mmHg |
| Flash Point: | 230.3 °C |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | R36/37/38; R43; R42/43 |
| PSA: | 43.37000 |
| LogP: | 7.96090 |
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Standards and Recommendations
Specification
The IUPAC name of Testosterone undecanoate is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] undecanoate. With the CAS registry number 5949-44-0, it is also named as 3-Oxoandrost-4-en-17beta-yl undecanoate. The product's categories are Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Steroids. It is an ester of testosterone which is used for the treatment of male hypogonadism and aplastic anemia. It is also available in an injectable form (Reandron 1000).
The other characteristics of Testosterone undecanoate can be summarized as: (1)ACD/LogP: 9.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.15; (4)ACD/LogD (pH 7.4): 9.15; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 11; (8)Polar Surface Area: 43.37 Å2; (9)Index of Refraction: 1.522; (10)Molar Refractivity: 134.37 cm3; (11)Molar Volume: 440.3 cm3; (12)Polarizability: 53.27×10-24 cm3; (13)Surface Tension: 40.8 dyne/cm; (14)Enthalpy of Vaporization: 83.08 kJ/mol; (15)Vapour Pressure: 3.57E-12 mmHg at 25°C; (16)Rotatable Bond Count: 11; (17)Tautomer Count: 5; (18)Exact Mass: 456.360345; (19)MonoIsotopic Mass: 456.360345; (20)Topological Polar Surface Area: 43.4; (21)Heavy Atom Count: 33; (22)Complexity: 739; (23)Defined Atom StereoCenter Count: 6.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](OC(=O)CCCCCCCCCC)CC[C@H]3[C@@H]1CC2)C)(C)CC4
2. InChI:InChI=1/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
3. InChIKey:UDSFVOAUHKGBEK-CNQKSJKFBQ