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Androst-4-en-3-one,17-(acetyloxy)-, (17b)-(CAS No. 1045-69-8)

Androst-4-en-3-one,17-(acetyloxy)-, (17b)- C21H30O3 (cas 1045-69-8) Molecular Structure

1045-69-8 Structure

Identification and Related Records

【Name】
Androst-4-en-3-one,17-(acetyloxy)-, (17b)-
【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] acetate
【CAS Registry number】
1045-69-8
【Synonyms】
Androst-4-en-17b-ol-3-one acetate
Androtest A
Deposteron
Farmatest
NSC 523836
Perandrone A
SKF 5647
Testosterone17-acetate
Testosterone,acetate (6CI,8CI)
17-O-Acetyltestosterone
17b-Acetoxy-4-androsten-3-one
17b-Acetoxy-D4-androsten-3-one
17b-Acetoxyandrost-4-ene-3-one
17b-Acetoxytestosterone
17b-Hydroxyandrost-4-en-3-oneacetate
17b-Hydroxyandrost-4-en-3-one-17b-acetate
3-Oxoandrost-4-en-17b-yl acetate
4-Androsten-17b-ol-3-one 17-acetate
Aceto-sterandryl
Aceto-testoviron
Amolisin
【EINECS(EC#)】
213-876-6
【Molecular Formula】
C21H30O3 (Products with the same molecular formula)
【Molecular Weight】
330.47
【Inchi】
InChI=1/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
【InChIKey】
DJPZSBANTAQNFN-MTIYKSONSA-N
【Canonical SMILES】
CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
【Isomers smiles】
CC(=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】
1045-69-8.mol

Chemical and Physical Properties

【Appearance】
white to off-white crystalline powder
【Density】
1.12g/cm3
【Melting Point】
139 - 141 C
【Boiling Point】
441.8°C at 760 mmHg
【Vapour】
5.28E-08mmHg at 25°C
【Refractive Index】
1.54
【Flash Point】
191.5°C
【Water】
Insoluble
【Solubilities】
Insoluble
【Computed Properties】
Molecular Weight:330.4611 [g/mol]
Molecular Formula:C21H30O3
XLogP3:3.9
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:5
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:2

Safety and Handling

【Hazard Codes】
T: Toxic;
【Risk Statements】
R45;R22;R63
【Safety Statements 】
53-22-26-36
【Safety】

Hazard Codes of?Testosterone acetate (CAS NO.1045-69-8):?ToxicT
Risk Statements: 45-22-63?
R45: May cause cancer.?
R22: Harmful if swallowed.?
R63: Possible risk of harm to the unborn child.
Safety Statements: 53-22-26-36?
S53: Avoid exposure - obtain special instructions before use.?
S22: Do not breathe dust.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
RIDADR: UN 2811 6.1/PG 2
WGK Germany: 3
RTECS: XA3061500

【Transport】
UN 2811

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