methyl 3α,12α-bis(N,N-dimethylaminoethylcarbamoyloxy)-5β-cholan-24-oate | 847983-29-3

• 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,12α-bis(N,N-dimethylaminoethylcarbamoyloxy)-5β-cholan-24-oate
• CAS: 847983-29-3
• 化学式: C₃₅H₆₂N₄O₆
• 分子量: 634.9
• InChiKey: LCGGCXBMXSEQSR-OHXQTCJCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.16
• 重原子数：
  45.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  109.44
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  碘甲烷 、 methyl 3α,12α-bis(N,N-dimethylaminoethylcarbamoyloxy)-5β-cholan-24-oate 以 丁酮 为溶剂， 反应 4.0h， 以88%的产率得到methyl 3α,12α-bis(N,N,N-trimethylammonioethylcarbamoyloxy)-5β-cholan-24-oate diiodide
  参考文献：
  名称：

  Synthesis of Cationic Amphiphiles on the Basis of Deoxycholic Acid

  摘要：

  Cationic derivatives of deoxycholic acid with N,N-dimethylenediamine, epsilon-aminocaproic acid, and pyridine as polar heads were synthesized. The cationic groups were linked to 3alpha- and 12alpha-hydroxy groups of the steroid moiety through ester or urethane bonds. Liposomal formulations of the compounds synthesized may be used for gene delivery in cells.

  DOI：

  10.1023/b:rubi.0000043792.13604.b3
• 作为产物：
  描述：

  脱氧胆酸甲酯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 13.0h， 生成 methyl 3α,12α-bis(N,N-dimethylaminoethylcarbamoyloxy)-5β-cholan-24-oate
  参考文献：
  名称：

  Synthesis of Cationic Amphiphiles on the Basis of Deoxycholic Acid

  摘要：

  Cationic derivatives of deoxycholic acid with N,N-dimethylenediamine, epsilon-aminocaproic acid, and pyridine as polar heads were synthesized. The cationic groups were linked to 3alpha- and 12alpha-hydroxy groups of the steroid moiety through ester or urethane bonds. Liposomal formulations of the compounds synthesized may be used for gene delivery in cells.

  DOI：

  10.1023/b:rubi.0000043792.13604.b3