(1R,3R,4R,5S,8R,9S,12R,13R,18R,21S,22R,24R,25R,26S,29R,30S,33R,34R,39R,42S,43R,45R,46R,47S,50R,51S,54R,55R,60R,63S)-3,24,45-trihydroxy-8,13,21,29,34,42,50,55,63-nonamethyl-17,38,59-trioxatridecacyclo[58.3.1.118,22.139,43.04,9.05,63.08,12.021,26.025,30.029,33.042,47.046,51.050,54]hexahexacontane-16,37,58-trione | 936908-98-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酯类
• 英文名称: (1R,3R,4R,5S,8R,9S,12R,13R,18R,21S,22R,24R,25R,26S,29R,30S,33R,34R,39R,42S,43R,45R,46R,47S,50R,51S,54R,55R,60R,63S)-3,24,45-trihydroxy-8,13,21,29,34,42,50,55,63-nonamethyl-17,38,59-trioxatridecacyclo[58.3.1.118,22.139,43.04,9.05,63.08,12.021,26.025,30.029,33.042,47.046,51.050,54]hexahexacontane-16,37,58-trione
• CAS: 936908-98-4
• 化学式: C₇₂H₁₁₄O₉
• 分子量: 1123.69
• InChiKey: UUFYMKLJCWVNHZ-VSRLCGLQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.1
• 重原子数：
  81
• 可旋转键数：
  0
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  140
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  (1R,3R,4R,5S,8R,9S,12R,13R,18R,21S,22R,24R,25R,26S,29R,30S,33R,34R,39R,42S,43R,45R,46R,47S,50R,51S,54R,55R,60R,63S)-3,24,45-trihydroxy-8,13,21,29,34,42,50,55,63-nonamethyl-17,38,59-trioxatridecacyclo[58.3.1.118,22.139,43.04,9.05,63.08,12.021,26.025,30.029,33.042,47.046,51.050,54]hexahexacontane-16,37,58-trione 、 4-戊烯酸 在 三乙胺 、 2,6-二氯苯甲酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 30.0h， 以600 mg的产率得到cyclotri(chenodeoxycholate) tripentenoate
  参考文献：
  名称：

  Notable chenodeoxycholic acid oligomers—synthesis, characterization, and 7α-OR steric hindrance evaluation

  摘要：

  The steric hindrance of the 7 alpha-OR group in bile acid derivatives is very different from the 12 alpha-OR group. The effect of this difference in steric hindrance on the synthesis of cyclocholates has been evaluated with support from AM1 and MM2 calculations. The C-13 NMR parameters for cheneodeoxycholic acid-based cyclocholates have been determined. (c) 2007 Elsevier Ltd. All fights reserved.

  DOI：

  10.1016/j.tet.2007.03.129
• 作为产物：
  描述：

  鹅去氧胆酸 在 4-二甲氨基吡啶 、 2,6-二氯苯甲酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 生成 (1R,3R,4R,5S,8R,9S,12R,13R,18R,21S,22R,24R,25R,26S,29R,30S,33R,34R,39R,42S,43R,45R,46R,47S,50R,51S,54R,55R,60R,63S)-3,24,45-trihydroxy-8,13,21,29,34,42,50,55,63-nonamethyl-17,38,59-trioxatridecacyclo[58.3.1.118,22.139,43.04,9.05,63.08,12.021,26.025,30.029,33.042,47.046,51.050,54]hexahexacontane-16,37,58-trione
  参考文献：
  名称：

  Notable chenodeoxycholic acid oligomers—synthesis, characterization, and 7α-OR steric hindrance evaluation

  摘要：

  The steric hindrance of the 7 alpha-OR group in bile acid derivatives is very different from the 12 alpha-OR group. The effect of this difference in steric hindrance on the synthesis of cyclocholates has been evaluated with support from AM1 and MM2 calculations. The C-13 NMR parameters for cheneodeoxycholic acid-based cyclocholates have been determined. (c) 2007 Elsevier Ltd. All fights reserved.

  DOI：

  10.1016/j.tet.2007.03.129