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Chemical Product CAS:853-23-6Androst-5-en-17-one,3-(acetyloxy)-, (3b)-

CAS:853-23-6
Androst-5-en-17-one,3-(acetyloxy)-, (3b)-

  • CAS No:

    853-23-6
  • Name:

    Androst-5-en-17-one,3-(acetyloxy)-, (3b)-
  • Molecular Formula:

    C21H30O3
  • Molecular Weight:

    330.47
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Androst-5-en-17-one,3-(acetyloxy)-, (3b)- ( CASNO:853-23-6 )

Identification and Related Records
Name:
Androst-5-en-17-one,3-(acetyloxy)-, (3b)-
CAS Registry number:
853-23-6
Iupac name:
[(3S,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
Synonyms:
Androst-5-en-17-one,3b-hydroxy-, acetate (6CI,8CI)
17-Oxoandrost-5-en-3b-yl acetate
3b-Acetoxy-5-androstene-17-one
3b-Hydroxy-5-androsten-17-oneacetate
3b-Hydroxyandrost-5-en-17-one3-acetate
Androstenolone acetate
Dehydroisoandrosterone 3-acetate
Prasterone acetate
D5-Dehydroepiandrosterone 3-acetate
EINECS(EC#):
212-714-1
Molecular Formula:
C21H30O3
Molecular Weight:
330.47
Inchi:
InChI=1/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-/m0/s1
Canonical SMILES:
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C
Isomers smiles:
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C
Chemical and Physical Properties
Density:
1.12 g/cm3
Melting Point:
168-170℃
Boiling Point:
434.8 °C at 760 mmHg
Refractive Index:
1.54
Flash Point:
188.1 °C
Storage temp:
Refrigerator
Computed Properties:
Molecular Weight:330.4611 [g/mol]
Molecular Formula:C21H30O3
XLogP3:3.8
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:2
Exact Mass:330.219495
MonoIsotopic Mass:330.219495
Topological Polar Surface Area:43.4
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
Feature 3D Acceptor Count:2
Feature 3D Ring Count:4
Effective Rotor Count:3.8
Conformer Sampling RMSD:0.6
CID Conformer Count:9
Safety and Handling
Safety Statements:
22-24/25
Safety:
Questionable carcinogen with experimental tumorigenic data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Specification:

Off-White Solid
usageEng:A metabolite of Dehydroepiandrosterone. This mammalian pro-hormone promotes brain and immune function
Safety Statements:22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
Use and Manufacturing
Usage:
A metabolite of Dehydroepiandrosterone. This mammalian pro-hormone promotes brain and immune function
Biomedical Effects and Toxicity
Therapeutic Uses:
A metabolite of Dehydroepiandrosterone. This mammalian pro-hormone promotes brain and immune function
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