(5alpha,11beta,17beta)-17-methylandrostane-11,17-diol(CAS No. 7100-29-0)

Details:

【Name】
(5alpha,11beta,17beta)-17-methylandrostane-11,17-diol
【Iupac name】
(5R,8S,9S,10S,11S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,
12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol
【CAS Registry number】
7100-29-0
【Synonyms】
17-Methyl-5alpha-androstane-11beta,17beta-diol
5.alpha.-Androstane-11.beta.,17.beta.-diol, 17-methyl-
【Molecular Formula】
C20H34O2 (Products with the same molecular formula)
【Molecular Weight】
306.4828
【Inchi】
InChI=1/C20H34O2/c1-18-10-5-4-6-13(18)7-8-14-15-9-11-20(3,22)19(15,2)12-16(21)17(14)18/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+/m1/s1
【Canonical SMILES】
CC12CCCCC1CCC3C2C(CC4(C3CCC4(C)O)C)O
【Isomers smiles】
C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O
【MOL File】
7100-29-0.mol
Chemical and Physical Properties
【Density】
1.069g/cm3
【Boiling Point】
418.2°C at 760 mmHg
【Refractive Index】
1.537
【Flash Point】
184.5°C
【Computed Properties】
Molecular Weight:306.48276 [g/mol]
Molecular Formula:C20H34O2
XLogP3-AA:4.9
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:306.25588
MonoIsotopic Mass:306.25588
Topological Polar Surface Area:40.5
Heavy Atom Count:22
Formal Charge:0
Complexity:463
Isotope Atom Count:0
Defined Atom Stereocenter Count:8
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 Donor Count:2
Feature 3D Ring Count:4
Effective Rotor Count:2.2
Conformer Sampling RMSD:0.6
CID Conformer Count:1