methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(4-pyridin-4-ylphenyl)methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate | 219596-45-9

• 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-pyridin-4-ylphenyl)methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• CAS: 219596-45-9
• 化学式: C₃₇H₅₁NO₄
• 分子量: 573.816
• InChiKey: AWMOFKGNEXXLOL-UWOTYDHQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  42
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  68.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-bromobenzyl 2,2,2-trichloroacetimidate 在 四(三苯基膦)钯 三氟甲磺酸 、 4 A molecular sieve 作用下， 以 四氯化碳 、 环己烷 、 甲苯 为溶剂， 反应 55.0h， 生成 methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-[(4-pyridin-4-ylphenyl)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：

  Macrolactone-based dynamic combinatorial libraries of cholate monomers bearing recognition functionality

  摘要：

  Dynamic combinatorial libraries were generated incorporating new pyridine and dimethylaniline containing monomers. These libraries were analyzed using H-1 NMR and HPLC-W-MS. (C) 2000 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(00)01866-9