(1R,3R,4R,5S,7S,8R,9S,12R,13R,18R,21S,22R,24R,25R,26S,28S,29R,30S,33R,34R,39R,42S,43R,45R,46R,47S,49S,50R,51S,54R,55R,60R,63S)-3,7,24,28,45,49-hexahydroxy-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 | 141927-53-9

• 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,7S,8R,9S,12R,13R,18R,21S,22R,24R,25R,26S,28S,29R,30S,33R,34R,39R,42S,43R,45R,46R,47S,49S,50R,51S,54R,55R,60R,63S)-3,7,24,28,45,49-hexahydroxy-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: 141927-53-9
• 化学式: C₇₂H₁₁₄O₁₂
• 分子量: 1171.69
• InChiKey: WQDOSXDVCSDIIP-ZBCPVNPBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.1
• 重原子数：
  84
• 可旋转键数：
  0
• 环数：
  25.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  200
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  在 ammonium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 以90%的产率得到(1R,3R,4R,5S,7S,8R,9S,12R,13R,18R,21S,22R,24R,25R,26S,28S,29R,30S,33R,34R,39R,42S,43R,45R,46R,47S,49S,50R,51S,54R,55R,60R,63S)-3,7,24,28,45,49-hexahydroxy-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：

  Cyclocholates: Synthesis and Ion Binding

  摘要：

  Cyclic polyesters of cholic acid, 'cyclocholates', with two to six steroid units in the ring have been prepared and their ion-binding ability demonstrated.

  DOI：

  10.1016/0040-4039(92)88145-u