methyl 3α-methoxycarbonyloxy-7α-hydroxy-5β-cholan-24-oate | 111594-77-5

• 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: methyl 3α-methoxycarbonyloxy-7α-hydroxy-5β-cholan-24-oate
• CAS: 111594-77-5
• 化学式: C₂₇H₄₄O₆
• 分子量: 464.643
• InChiKey: PTIMYXOTTNIGCQ-GOLDWZQASA-N

物化性质

• 沸点：
  554.6±33.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.36
• 重原子数：
  33.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  82.06
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  methyl 3α-methoxycarbonyloxy-7α-hydroxy-5β-cholan-24-oate 在 氢氧化钾 作用下， 以 吡啶 、 甲醇 为溶剂， 反应 3.0h， 生成 3α-hydroxy-7α-<(Z)-octadec-enoyloxy>-5β-cholan-24-oic acid
  参考文献：
  名称：

  Novel derivatives of 3α,7α-dihydroxy-5β-cholan-24-OIC acid (chenodeoxycholic acid) and 3α,7β-dihydroxy-5β-cholan-24-OIC acid (ursodeoxycholic acid)

  摘要：

  Several 7-acyl cheno- and ursodeoxycholic acids were obtained in good yields starting from the corresponding cheno- and ursodeoxycholic acids, by a diacylation-selective hydrolysis procedure. A superior method for the synthesis of the 7-oleyl derivatives, by a selective acylation procedure, is also presented.

  DOI：

  10.1016/0039-128x(86)90075-9
• 作为产物：
  描述：

  鹅脱氧胆酸甲酯 、 氯甲酸甲酯 以 吡啶 为溶剂， 反应 3.0h， 以93%的产率得到methyl 3α-methoxycarbonyloxy-7α-hydroxy-5β-cholan-24-oate
  参考文献：
  名称：

  Novel derivatives of 3α,7α-dihydroxy-5β-cholan-24-OIC acid (chenodeoxycholic acid) and 3α,7β-dihydroxy-5β-cholan-24-OIC acid (ursodeoxycholic acid)

  摘要：

  Several 7-acyl cheno- and ursodeoxycholic acids were obtained in good yields starting from the corresponding cheno- and ursodeoxycholic acids, by a diacylation-selective hydrolysis procedure. A superior method for the synthesis of the 7-oleyl derivatives, by a selective acylation procedure, is also presented.

  DOI：

  10.1016/0039-128x(86)90075-9