(4R)-4-[(3R,5S,8R,9S,10R,12S,13R,14S,17R)-5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid | 80659-96-7

• 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: (4R)-4-[(3R,5S,8R,9S,10R,12S,13R,14S,17R)-5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• CAS: 80659-96-7
• 化学式: C₃₂H₄₇FO₅
• 分子量: 530.721
• InChiKey: JSAFMIXGTQKBHI-AMAQMUKRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  38
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  98
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (8:3) deoxycholic acid-acetophenone complex 以 solid 为溶剂， 生成 (4R)-4-[(3R,5S,8R,9S,10R,12S,13R,14S,17R)-5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  参考文献：
  名称：

  Mapping the molecular pathway during photoaddition of guest acetophenone and p-fluoroacetophenone to host deoxycholic acid as studied by x-ray diffraction in systems undergoing single-crystal-to-single-crystal transformation

  摘要：

  DOI：

  10.1021/ja00247a011

文献信息

• Reactions in molecular inclusion complexes. 5. Differentiation between reaction pathways in the photoaddition of guest p-fluoroacetophenone to host deoxycholic acid via x-ray analysis of a complex undergoing a single-crystal-to-single-crystal transformation
  作者：H. C. Chang、R. Popovitz-Biro、M. Lahav、L. Leiserowitz

  DOI：10.1021/ja00366a041

  日期：1982.1