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CHEMISTRY

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Chemistry

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Also known as: 17-oxoandrost-5-en-3-yl acetate #, Dehydroepiendrosterone acetate, Schembl7614220, 5-dehydroisoandrosterone acetate, Dtxsid90859549, Zinc4063548

Molecular Formula

C₂₁H₃₀O₃

Molecular Weight

330.5 g/mol

InChI Key

NCMZQTLCXHGLOK-KPKYYQPRSA-N

CAS 33564-31-7

1 2D Structure

CAS 33564-31-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

2.1.2 InChI

InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16+,17+,18+,20+,21+/m1/s1

2.1.3 InChI Key

NCMZQTLCXHGLOK-KPKYYQPRSA-N

2.1.4 Canonical SMILES

CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C

2.1.5 Isomeric SMILES

CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 17-oxoandrost-5-en-3-yl Acetate #

2. Dehydroepiendrosterone Acetate

3. Schembl7614220

4. 5-dehydroisoandrosterone Acetate

5. Dtxsid90859549

6. Zinc4063548

7. 17-oxoandrost-5-en-3alpha-yl Acetate

8. Androst-5-en-17-one, 3-(acetyloxy)-, (3.beta.)-

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀O₃
Molecular Weight	330.5 g/mol
XLogP3	3.8
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	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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