[(3R,5S,8S,9R,10S,13S,14S,17S)-9,17-dichloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-pyridin-4-ylpyridine-3-carboxylate | 123044-39-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: [(3R,5S,8S,9R,10S,13S,14S,17S)-9,17-dichloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-pyridin-4-ylpyridine-3-carboxylate
• CAS: 123044-39-3
• 化学式: C₃₈H₅₂Cl₂N₂O₂
• 分子量: 639.749
• InChiKey: NSRHUZLRWGORGN-DUSLEFLMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.51
• 重原子数：
  44.0
• 可旋转键数：
  8.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  52.08
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  [(3R,5S,8S,9R,10S,13S,14S,17S)-9,17-dichloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-pyridin-4-ylpyridine-3-carboxylate 在 氢氧化钾 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 生成 Cholestan-9(11),16-diene-3α-ol
  参考文献：
  名称：

  Double functionalization of cholestanol directed by selective bifunctional templates

  摘要：

  DOI：

  10.1016/s0040-4039(00)95246-8
• 作为产物：
  描述：

  [(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-pyridin-4-ylpyridine-3-carboxylate 在 碘苯二乙酸 、 (二氯碘)-苯 作用下， 以 二氯甲烷 为溶剂， 以100%的产率得到[(3R,5S,8S,9R,10S,13S,14S,17S)-9,17-dichloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-pyridin-4-ylpyridine-3-carboxylate
  参考文献：
  名称：

  Double functionalization of cholestanol directed by selective bifunctional templates

  摘要：

  DOI：

  10.1016/s0040-4039(00)95246-8