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Chemical Product CAS:15262-86-9Androst-4-en-3-one,17-[(4-methyl-1-oxopentyl)oxy]-, (17b)-

CAS:15262-86-9
Androst-4-en-3-one,17-[(4-methyl-1-oxopentyl)oxy]-, (17b)-

  • CAS No:

    15262-86-9
  • Name:

    Androst-4-en-3-one,17-[(4-methyl-1-oxopentyl)oxy]-, (17b)-
  • Molecular Formula:

    C25H38O3
  • Molecular Weight:

    386.57
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Androst-4-en-3-one,17-[(4-methyl-1-oxopentyl) ( CASNO:15262-86-9 )

Identification and Related Records
Name:
Androst-4-en-3-one,17-[(4-methyl-1-oxopentyl)oxy]-, (17b)-
CAS Registry number:
15262-86-9
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] 4-methylpentanoate
Synonyms:
Testosterone,4-methylvalerate (6CI,8CI)
Valeric acid, 4-methyl-, ester with testosterone(8CI)
3-Oxoandrost-4-en-17b-yl isocaproate
NSC 26641
Testosterone 17-isocaproate
Testosterone4-methylpentanoate
EINECS(EC#):
239-307-1
Molecular Formula:
C25H38O3
Molecular Weight:
386.57
Inchi:
InChI=1/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3
Canonical SMILES:
CC(C)CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Isomers smiles:
CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Chemical and Physical Properties
Density:
1.07 g/cm3
Boiling Point:
487.6 °C at 760 mmHg
Vapour:
1.17E-09mmHg at 25°C
Refractive Index:
1.529
Flash Point:
208 °C
Computed Properties:
Molecular Weight:386.56742 [g/mol]
Molecular Formula:C25H38O3
XLogP3:5.5
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:5
Tautomer Count:5
Exact Mass:386.282095
MonoIsotopic Mass:386.282095
Topological Polar Surface Area:43.4
Heavy Atom Count:28
Formal Charge:0
Complexity:677
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 Hydrophobe Count:1
Feature 3D Ring Count:4
Effective Rotor Count:6.8
Conformer Sampling RMSD:0.8
CID Conformer Count:15
Safety and Handling
Hazard Codes:
Xn
Risk Statements:
R20/21/22
Safety Statements:
22-36
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