methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(4-phenylphenyl)methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate | 175696-24-9

• 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: methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(4-phenylphenyl)methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• CAS: 175696-24-9
• 化学式: C₃₈H₅₂O₄
• 分子量: 572.828
• InChiKey: YOWKCGFIXWTWTN-OQVKOYSFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.9
• 重原子数：
  42
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(4-phenylphenyl)methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 在 二环己烷并-18-冠醚-6 、 potassium methanolate 作用下， 以 甲苯 为溶剂， 反应 0.17h， 生成 、 (1R,4R,5S,7S,8R,9S,12R,13R,18R,21S,22R,25R,26S,28S,29R,30S,33R,34R,39R,42S,43R,46R,47S,49S,50R,51S,54R,55R,60R,63S,64R,67R,68S,70S,71R,72S,75R,76R,81R,84S)-8,13,21,29,34,42,50,55,63,71,76,84-dodecamethyl-7,28,49,70-tetrakis[(4-phenylphenyl)methoxy]-17,38,59,80-tetraoxaheptadecacyclo[79.3.1.118,22.139,43.160,64.04,9.05,84.08,12.021,26.025,30.029,33.042,47.046,51.050,54.063,68.067,72.071,75]octaoctacontane-16,37,58,79-tetrone 、
  参考文献：
  名称：

  ‘Living’ macrolactonisation: thermodynamically-controlled cyclisation and interconversion of oligocholates

  摘要：

  Cyclocholates are efficiently and rapidly synthesised from suitable monomers by transesterification under thermodynamic, equilibrating conditions using a potassium methoxide-crown ether complex.

  DOI：

  10.1039/cc9960000319
• 作为产物：
  描述：

  (R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-Acetoxy-12-(biphenyl-4-ylmethoxy)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid methyl ester 在 盐酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 6.0h， 生成 methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(4-phenylphenyl)methoxy]-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：

  Brady, Paul A.; Sanders, Jeremy K. M., Journal of the Chemical Society. Perkin transactions I, 1997, # 21, p. 3237 - 3253

  摘要：

  DOI：