(R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-Ethoxycarbonyloxy-10,13-dimethyl-7,12-bis-(2,2,2-trifluoro-acetylamino)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid methyl ester | 144344-06-9

• 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,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-Ethoxycarbonyloxy-10,13-dimethyl-7,12-bis-(2,2,2-trifluoro-acetylamino)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid methyl ester
• 英文别名: methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis[(2,2,2-trifluoroacetyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• CAS: 144344-06-9
• 化学式: C₃₂H₄₆F₆N₂O₇
• 分子量: 684.717
• InChiKey: ODZJOZCUDRNULM-ZDAHCJRLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  47
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-Ethoxycarbonyloxy-7,12-bis-methanesulfonyloxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl ester 在 sodium azide 、 水 、 三苯基膦 作用下， 以 四氢呋喃 、 六甲基磷酰三胺 、 氯仿 为溶剂， 反应 24.0h， 生成 (R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3-Ethoxycarbonyloxy-10,13-dimethyl-7,12-bis-(2,2,2-trifluoro-acetylamino)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid methyl ester
  参考文献：
  名称：

  Stereocontrolled synthesis of cholic acid derivatives with N-protected 7β- and/or 12β-amino substituents

  摘要：

  Methyl cholanoates with protected amino groups in either or both of the 7-beta- and 12-beta-positions have been synthesized from cholic acid 1 via sulphonylation, azide displacement and reduction.

  DOI：

  10.1016/s0040-4039(00)61204-2

文献信息

• Stereocontrolled synthesis of cholic acid derivatives with N-protected 7β- and/or 12β-amino substituents
  作者：Anthony P. Davis、Michael G. Orchard

  DOI：10.1016/s0040-4039(00)61204-2

  日期：1992.8

  Methyl cholanoates with protected amino groups in either or both of the 7-beta- and 12-beta-positions have been synthesized from cholic acid 1 via sulphonylation, azide displacement and reduction.