(R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(2-Azido-ethoxy)-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid methyl ester | 135053-75-7

• 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-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(2-Azido-ethoxy)-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid methyl ester
• CAS: 135053-75-7
• 化学式: C₂₇H₄₅N₃O₅
• 分子量: 491.671
• InChiKey: JDUGBGAPRSPSBE-RXUFXJRISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.87
• 重原子数：
  35.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  124.75
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(2-Azido-ethoxy)-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid methyl ester 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 以70%的产率得到3β-(2-aminoethoxy)-7α,12α-dihydroxy-5β-cholan-24-oic acid methylester
  参考文献：
  名称：

  Preparation of 3α- and 3β-(ω-aminoalkoxy)-7α,12α-dihydroxy-5β-cholanoic acid esters: Versatile shuttles for drug targeting

  摘要：

  Simple methodology for the preparation of 3alpha- and 3beta-(omega-aminoalkoxy)-cholanoic acid esters 7, 9 11, 13 and 15 is described starting from readily available bile acid derivatives. Protecting groups are not required

  DOI：

  10.1016/0040-4039(93)89020-q
• 作为产物：
  描述：

  methyl (3β,5β,7α,12α)-7,12-dixydroxy-3-(2-hydroxyethoxy)cholan-24-oate 在 吡啶 、 sodium azide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 生成 (R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(2-Azido-ethoxy)-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-pentanoic acid methyl ester
  参考文献：
  名称：

  Preparation of 3α- and 3β-(ω-aminoalkoxy)-7α,12α-dihydroxy-5β-cholanoic acid esters: Versatile shuttles for drug targeting

  摘要：

  Simple methodology for the preparation of 3alpha- and 3beta-(omega-aminoalkoxy)-cholanoic acid esters 7, 9 11, 13 and 15 is described starting from readily available bile acid derivatives. Protecting groups are not required

  DOI：

  10.1016/0040-4039(93)89020-q