3,7-Bis[(3-carboxypropanoyl)oxy]cholan-24-oic acid | 103767-93-7

• 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: 3,7-Bis[(3-carboxypropanoyl)oxy]cholan-24-oic acid
• 英文别名: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• CAS: 103767-93-7
• 化学式: C₃₂H₄₈O₁₀
• 分子量: 592.727
• InChiKey: FMXVGXUWISGGAH-KUYXBAQTSA-N

物化性质

• 沸点：
  749.9±55.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  42
• 可旋转键数：
  14
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  165
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  3,7-Bis[(3-carboxypropanoyl)oxy]cholan-24-oic acid 在 5percent NaOH 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 Succinic acid mono-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-((R)-3-carboxy-1-methyl-propyl)-3-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-7-yl] ester
  参考文献：
  名称：

  Improved Enantioselectivity in the Epoxidation of Cinnamic Acid Derivatives with Dioxiranes from Keto Bile Acids

  摘要：

  The asymmetric epoxidation of substituted cinnamic acids has been obtained in the presence of different keto bile acid derivatives as optically active carbonyl inducers and Oxone as oxygen source. Predominant or almost exclusive formation of both enantiomeric epoxides is obtained (ee up to 95%) depending on the specific substitution at carbons C(7) and C(12) of the bile acid.

  DOI：

  10.1021/jo020146b
• 作为产物：
  描述：

  丁二酸酐 、 熊去氧胆酸 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 乙酸乙酯 为溶剂， 反应 10.0h， 生成 3,7-Bis[(3-carboxypropanoyl)oxy]cholan-24-oic acid
  参考文献：
  名称：

  Improved Enantioselectivity in the Epoxidation of Cinnamic Acid Derivatives with Dioxiranes from Keto Bile Acids

  摘要：

  The asymmetric epoxidation of substituted cinnamic acids has been obtained in the presence of different keto bile acid derivatives as optically active carbonyl inducers and Oxone as oxygen source. Predominant or almost exclusive formation of both enantiomeric epoxides is obtained (ee up to 95%) depending on the specific substitution at carbons C(7) and C(12) of the bile acid.

  DOI：

  10.1021/jo020146b