| 307950-96-5

• 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
• CAS: 307950-96-5
• 化学式: C₆₀H₉₀N₆O₁₁
• 分子量: 1071.41
• InChiKey: LMMPUDRDKYEHBS-UQTTXKQSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.17
• 重原子数：
  77.0
• 可旋转键数：
  17.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  228.59
• 氢给体数：
  6.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以98%的产率得到Benzoic acid (R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(2-amino-acetylamino)-12-((S)-2-amino-3-phenyl-propionylamino)-3-((S)-2-amino-propionylamino)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentyl ester
  参考文献：
  名称：

  Preparation of a Protected Triamino Analogue of Cholic Acid and Sequential Incorporation of Amino Acids in Solution and on a Solid Support

  摘要：

  GRAPHICSWe have prepared a triamine derivative of cholic acid with protecting groups on the amines that allow sequential amide formation. The triamine was formed from 3 alpha,7 alpha,12 alpha-trihydroxycholan-24-ol with good stereoselectivity. Sequential removal of the amine protecting groups and amide formation was achieved in high-yielding steps and was performed in solution and on a solid support.

  DOI：

  10.1021/ol006336v
• 作为产物：
  描述：

  [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-Amino-12-tert-butoxycarbonylamino-10,13-dimethyl-17-((R)-1-methyl-4-trityloxy-butyl)-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-carbamic acid allyl ester 在 四(三苯基膦)钯 4-二甲氨基吡啶 、 N-羟基-7-氮杂苯并三氮唑 、 三正丁基氢锡 、 对甲苯磺酸 、 三乙胺 、 N,N-二异丙基乙胺 、 二环己胺 、 三氟乙酸 、 N,N'-二异丙基碳二亚胺 作用下， 以 二氯甲烷 、 溶剂黄146 、 N,N-二甲基甲酰胺 为溶剂， 反应 21.0h， 生成
  参考文献：
  名称：

  Preparation of a Protected Triamino Analogue of Cholic Acid and Sequential Incorporation of Amino Acids in Solution and on a Solid Support

  摘要：

  GRAPHICSWe have prepared a triamine derivative of cholic acid with protecting groups on the amines that allow sequential amide formation. The triamine was formed from 3 alpha,7 alpha,12 alpha-trihydroxycholan-24-ol with good stereoselectivity. Sequential removal of the amine protecting groups and amide formation was achieved in high-yielding steps and was performed in solution and on a solid support.

  DOI：

  10.1021/ol006336v