3381-52-0 (((3beta,5alpha)-cholestan-3-yl 4-methylbenzenesulfonate)

CAS号:
3381-52-0
英文名称:
(3beta,5alpha)-cholestan-3-yl 4-methylbenzenesulfonate
分子式:
C34H54O3S
分子量:
542.855769634247

(3beta,5alpha)-cholestan-3-yl 4-methylbenzenesulfonate(3381-52-0)名称与标识符

名称

英文别名:
(3beta,5alpha)-cholestan-3-yl 4-methylbenzenesulfonate;3Beta-tosyloxy-5alpha-cholestane;3β-(Tosyloxy)-5α-cholestane;4-Methylbenzenesulfonic acid 5α-cholestan-3β-yl ester;3β-(toluene-4-sulfonyloxy)-5α-cholestane;(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 4-methylbenzenesulfonate(WXG01424);Cholestan-3-ol, 3-(4-methylbenzenesulfonate), (3β,5α)-;

标识符

InChIKey:
IAEKFZXJTDNGTI-JYFMWEQCSA-N
Inchi:
1S/C34H54O3S/c1-23(2)8-7-9-25(4)30-16-17-31-29-15-12-26-22-27(37-38(35,36)28-13-10-24(3)11-14-28)18-20-33(26,5)32(29)19-21-34(30,31)6/h10-11,13-14,23,25-27,29-32H,7-9,12,15-22H2,1-6H3/t25-,26+,27+,29+,30-,31+,32+,33+,34-/m1/s1
SMILES:
C1(S(O[C@@H]2C[C@@]3([H])[C@](C)(CC2)[C@]2([H])[C@]([H])([C@@]4([H])[C@](C)(CC2)[C@@H]([C@@H](CCCC(C)C)C)CC4)CC3)(=O)=O)=CC=C(C)C=C1

(3beta,5alpha)-cholestan-3-yl 4-methylbenzenesulfonate(3381-52-0)物化性质

实验特性

  • PSA : 43.37
  • 沸点 : 610.0±24.0 °C(Predicted)
  • 熔点 : 136 °C
  • 密度 : 1.08±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 542.37962