Testosterone, acetate

Synopsis, Chemistry

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Also known as: (10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate, Testosterone, acetate, Nsc-523836, Androst-4-en-17.beta.-ol-3-one acetate, 17.beta.-hydroxyandrost-4-en-3-one acetate, Oprea1_581764

Molecular Formula

C₂₁H₃₀O₃

Molecular Weight

330.5 g/mol

InChI Key

DJPZSBANTAQNFN-UHFFFAOYSA-N

1 2D Structure

Testosterone, acetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate

2.1.2 InChI

InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3

2.1.3 InChI Key

DJPZSBANTAQNFN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. (10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) Acetate

2. Testosterone, Acetate

3. Nsc-523836

4. Androst-4-en-17.beta.-ol-3-one Acetate

5. 17.beta.-hydroxyandrost-4-en-3-one Acetate

6. Oprea1_581764

7. Chembl346277

8. Schembl18438757

9. 3-oxoandrost-4-en-17-yl Acetate

10. Akos001581028

11. Ft-0674876

12. 17.beta.-acetoxy-.delta.4-androsten-3-one

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀O₃
Molecular Weight	330.5 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	330.21949481 g/mol
Monoisotopic Mass	330.21949481 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	606
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1