methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate | 187741-34-0

• 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 (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• CAS: 187741-34-0
• 化学式: C₅₉H₉₀O₁₄
• 分子量: 1023.36
• InChiKey: VNDXOEHXLLWDCR-RERYZQELSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.1
• 重原子数：
  73
• 可旋转键数：
  21
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  184
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以25%的产率得到
  参考文献：
  名称：

  Dimeric Cholaphanes with Oxamide Spacers

  摘要：

  Two new dimeric cholaphanes with oxamide spacers were prepared. The spacers bind two identical steroidal subunits through positions 3,3' and 24,24' (head-to-head dimer) or positions 3,24' and 3',24 (head-to-tail dimer).

  DOI：

  10.1007/s00706-007-0768-1
• 作为产物：
  描述：

  methyl 7,12-diacetoxycholate 、 cholic acid 3,7,12-triacetate 在 N,N'-二环己基碳二亚胺 作用下， 生成 methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
  参考文献：
  名称：

  Dimeric Cholaphanes with Oxamide Spacers

  摘要：

  Two new dimeric cholaphanes with oxamide spacers were prepared. The spacers bind two identical steroidal subunits through positions 3,3' and 24,24' (head-to-head dimer) or positions 3,24' and 3',24 (head-to-tail dimer).

  DOI：

  10.1007/s00706-007-0768-1

文献信息

• Synthesis and Characterization of Dimeric Bile Acid Ester Derivatives
  作者：Hongwu Gao、Jerry Ray Dias

  DOI：10.1002/prac.19973390135

  日期：——