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ACTIVE PHARMA INGREDIENTS

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2 Drugs in Development

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Chemistry

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Also known as: Testosterone dodecanoate, Oe4q4w32jk, 59232-78-9, [(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] dodecanoate, Unii-oe4q4w32jk, Schembl5078095

Molecular Formula

C₃₁H₅₀O₃

Molecular Weight

470.7 g/mol

InChI Key

KTROUBQZLCALOQ-DQUDHZTESA-N

FDA UNII

OE4Q4W32JK

1 2D Structure

Testosterone Dodecanoate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(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] dodecanoate

2.1.2 InChI

InChI=1S/C31H50O3/c1-4-5-6-7-8-9-10-11-12-13-29(33)34-28-17-16-26-25-15-14-23-22-24(32)18-20-30(23,2)27(25)19-21-31(26,28)3/h22,25-28H,4-21H2,1-3H3/t25-,26-,27-,28-,30-,31-/m0/s1

2.1.3 InChI Key

KTROUBQZLCALOQ-DQUDHZTESA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

2.1.5 Isomeric SMILES

CCCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

2.2 Other Identifiers

2.2.1 UNII

OE4Q4W32JK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Testosterone Dodecanoate

2. Oe4q4w32jk

3. 59232-78-9

4. [(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] Dodecanoate

5. Unii-oe4q4w32jk

6. Schembl5078095

7. (17-beta)-3-oxoandrost-4-en-17-yl Dodecanoate

8. (17beta)-17-((1-oxododecyl)oxy)androst-4-en-3-one

9. Androst-4-en-3-one, 17-((1-oxododecyl)oxy)-, (17beta)-

10. (17.beta.)-17-((1-oxododecyl)oxy)androst-4-en-3-one

11. Androst-4-en-3-one, 17-((1-oxododecyl)oxy)-, (17.beta.)-

2.4 Create Date

2012-06-14

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₅₀O₃
Molecular Weight	470.7 g/mol
XLogP3	9.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	12
Exact Mass	470.37599545 g/mol
Monoisotopic Mass	470.37599545 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	754
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