Androst-4-ene-3,17-dione,11-hydroxy-(CAS No. 564-32-9)

Details:

【Name】
Androst-4-ene-3,17-dione,11-hydroxy-
【Iupac name】
(8S,9S,10R,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,
16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
【CAS Registry number】
564-32-9
【Synonyms】
11-Hydroxy-4-androstene-3,17-dione
D4-Androstene-11-ol-3,17-dione
【Molecular Formula】
C19H26O3 (Products with the same molecular formula)
【Molecular Weight】
302.4079
【Inchi】
InChI=1/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15,17+,18-,19-/m0/s1
【Canonical SMILES】
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4=O)C)O
【Isomers smiles】
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(C[C@]4([C@H]3CCC4=O)C)O
【MOL File】
564-32-9.mol
Chemical and Physical Properties
【Density】
1.19g/cm3
【Boiling Point】
475.3°Cat760mmHg
【Refractive Index】
1.569
【Flash Point】
255.4°C
【Computed Properties】
Molecular Weight:302.40794 [g/mol]
Molecular Formula:C19H26O3
XLogP3:1.6
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:0
Tautomer Count:10
Exact Mass:302.188195
MonoIsotopic Mass:302.188195
Topological Polar Surface Area:54.4
Heavy Atom Count:22
Formal Charge:0
Complexity:577
Isotope Atom Count:0
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Ring Count:4
Effective Rotor Count:1.6
Conformer Sampling RMSD:0.6
CID Conformer Count:1