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Androst-4-en-3-one,17-[(1-oxoundecyl)oxy]-, (17b)-(CAS No. 5949-44-0)

Androst-4-en-3-one,17-[(1-oxoundecyl)oxy]-, (17b)- C30H48O3 (cas 5949-44-0) Molecular Structure

5949-44-0 Structure

Identification and Related Records

【Name】
Androst-4-en-3-one,17-[(1-oxoundecyl)oxy]-, (17b)-
【CAS Registry number】
5949-44-0
【Synonyms】
Testosterone,undecanoate (6CI,7CI,8CI)
Undecanoic acid, ester with testosterone (8CI)
Andriol
Andriol Testocaps
Nebido
Org 538
Testosterone undecylate
Undestor
【EINECS(EC#)】
227-712-6
【Molecular Formula】
C30H48O3 (Products with the same molecular formula)
【Molecular Weight】
456.7
【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
【Canonical SMILES】
CCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
【Isomers smiles】
CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]
34C)C
【MOL File】
5949-44-0.mol

Chemical and Physical Properties

【Appearance】
White crystalline powder
【Density】
1.03 g/cm3
【Melting Point】
59-61°C
【Boiling Point】
550.7 °C at 760 mmHg
【Refractive Index】
1.522
【Flash Point】
230.3 °C
【Storage temp】
Controlled Substance, -20C Freezer
【Computed Properties】
Molecular Weight:456.70032 [g/mol]
Molecular Formula:C30H48O3
XLogP3:8.5
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:11
Tautomer Count:5
Exact Mass:456.360345
MonoIsotopic Mass:456.360345
Topological Polar Surface Area:43.4
Heavy Atom Count:33
Formal Charge:0
Complexity:739
Isotope Atom Count:0
Defined Atom Stereocenter Count:6
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:4
Effective Rotor Count:12.8
Conformer Sampling RMSD:1.2
CID Conformer Count:77

Safety and Handling

【Safety】
Experimental reproductive effects. When heated to decomposition it emits acrid smoke and irritating vapors.
【Specification】

White Solid
usageEng:A metabolite of Testosterone. CONTROLLED SUBSTANC

Use and Manufacturing

【Usage】

A metabolite of Testosterone. CONTROLLED SUBSTANC

Biomedical Effects and Toxicity

【Pharmacological Action】
- Compounds that interact with ANDROGEN RECEPTORS in target tissues to bring about the effects similar to those of TESTOSTERONE. Depending on the target tissues, androgenic effects can be on SEX DIFFERENTIATION; male reproductive organs, SPERMATOGENESIS; secondary male SEX CHARACTERISTICS; LIBIDO; development of muscle mass, strength, and power.
【Therapeutic Uses】
A metabolite of Testosterone. CONTROLLED SUBSTANC

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