(R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Tris-(4-tert-butoxycarbonylamino-butyryloxy)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid benzyl ester | 302784-50-5

• 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: (R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Tris-(4-tert-butoxycarbonylamino-butyryloxy)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid benzyl ester
• CAS: 302784-50-5
• 化学式: C₅₈H₉₁N₃O₁₄
• 分子量: 1054.37
• InChiKey: DCTQJNQZVYPPCH-DOJKYAOASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.67
• 重原子数：
  75.0
• 可旋转键数：
  21.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  220.19
• 氢给体数：
  3.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  (R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Tris-(4-tert-butoxycarbonylamino-butyryloxy)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid benzyl ester 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 (R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Tris-(4-tert-butoxycarbonylamino-butyryloxy)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid
  参考文献：
  名称：

  Preparation and Characterization of Cholic Acid-Derived Antimicrobial Agents with Controlled Stabilities

  摘要：

  Novel cholic acid-derived antimicrobial agents that decompose under mildly basic conditions have been prepared. These compounds range in biological properties from potent antibacterial activity to effective permeabilization of the outer membranes of Gram-negative bacteria.

  DOI：

  10.1021/ol0062704
• 作为产物：
  描述：

  胆酸 、 alkaline earth salt of/the/ methylsulfuric acid 在 4-二甲氨基吡啶 、 D(+)-10-樟脑磺酸 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 (R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Tris-(4-tert-butoxycarbonylamino-butyryloxy)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid benzyl ester
  参考文献：
  名称：

  Preparation and Characterization of Cholic Acid-Derived Antimicrobial Agents with Controlled Stabilities

  摘要：

  Novel cholic acid-derived antimicrobial agents that decompose under mildly basic conditions have been prepared. These compounds range in biological properties from potent antibacterial activity to effective permeabilization of the outer membranes of Gram-negative bacteria.

  DOI：

  10.1021/ol0062704