(3S,5S,8R,9S,10S,13R,14S,17R)-3-Bromomethyl-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene | 181874-73-7

• 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: (3S,5S,8R,9S,10S,13R,14S,17R)-3-Bromomethyl-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene
• CAS: 181874-73-7
• 化学式: C₂₈H₄₉Br
• 分子量: 465.601
• InChiKey: QLSCHIBCZSJPOG-PGAJIAHISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.12
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  五氟丙酸甲酯 、 (3S,5S,8R,9S,10S,13R,14S,17R)-3-Bromomethyl-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene 在 叔丁基锂 作用下， 生成
  参考文献：
  名称：

  Synthesis of α-difluoro and α-difluoro-β-trifluoroketo-derivatives as potential inhibitors for Cholesterol Ester Hydrolase

  摘要：

  Pancreatic Cholesterol Ester Hydrolase, a serine esterase, catalyzes the hydrolysis of cholesteryl esters in the gut. We report the convergent synthesis of alpha-difluoro-beta-trinuoroketo-(5,10,15) and of alpha-difluoroketo-derivatives (22,23) as inhibitors of this enzyme that were designed to generate stable tetrahedral reaction intermediates. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00290-9
• 作为产物：
  描述：

  3β-hydroxymethyl-5α-cholestane 在 四溴化碳 、 三苯基膦 作用下， 以 二氯甲烷 为溶剂， 反应 14.0h， 生成 (3S,5S,8R,9S,10S,13R,14S,17R)-3-Bromomethyl-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene
  参考文献：
  名称：

  Synthesis of α-difluoro and α-difluoro-β-trifluoroketo-derivatives as potential inhibitors for Cholesterol Ester Hydrolase

  摘要：

  Pancreatic Cholesterol Ester Hydrolase, a serine esterase, catalyzes the hydrolysis of cholesteryl esters in the gut. We report the convergent synthesis of alpha-difluoro-beta-trinuoroketo-(5,10,15) and of alpha-difluoroketo-derivatives (22,23) as inhibitors of this enzyme that were designed to generate stable tetrahedral reaction intermediates. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00290-9