(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene | 1346777-52-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
• CAS: 1346777-52-3
• 化学式: C₂₈H₄₃F₃
• 分子量: 436.645
• InChiKey: YZIPKURNULFSLZ-GYKMGIIDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.2
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  5-胆甾烯-3-酮 在 rubidium fluoride 、 bis(η3-allyl-μ-chloropalladium(II)) 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 2-二-叔丁膦基-2',4',6'-三异丙基联苯 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 10.0h， 生成 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
  参考文献：
  名称：

  The Palladium-Catalyzed Trifluoromethylation of Vinyl Sulfonates

  摘要：

  A method for the palladium-catalyzed trifluoromethylation of cyclohexenyl sulfonates has been developed. Various cyclohexenyl triflates and nonaflates underwent trifluoromethylation under mild reaction conditions using a catalyst system composed of Pd(dba)(2) or [(ally1)PdCl](2) and the monodentate biaryl phosphine ligand (t)BuXPhos. The trifluoromethyl anion (CF3-) or its equivalent for the process was generated in situ from TMSCF3 in combination with KF or TESCF3 in combination with RbF.

  DOI：

  10.1021/ol202885w

文献信息

• The Palladium-Catalyzed Trifluoromethylation of Vinyl Sulfonates
  作者：Eun Jin Cho、Stephen L. Buchwald

  DOI：10.1021/ol202885w

  日期：2011.12.16

  A method for the palladium-catalyzed trifluoromethylation of cyclohexenyl sulfonates has been developed. Various cyclohexenyl triflates and nonaflates underwent trifluoromethylation under mild reaction conditions using a catalyst system composed of Pd(dba)(2) or [(ally1)PdCl](2) and the monodentate biaryl phosphine ligand (t)BuXPhos. The trifluoromethyl anion (CF3-) or its equivalent for the process was generated in situ from TMSCF3 in combination with KF or TESCF3 in combination with RbF.