methyl 3α-ethoxycarbonyloxy-12α-hydroxy-7α-{3-[4-(trifluoromethyl)phenyl]ureylene}-5β-cholan-24-oate | 494748-47-9

• 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 3α-ethoxycarbonyloxy-12α-hydroxy-7α-{3-[4-(trifluoromethyl)phenyl]ureylene}-5β-cholan-24-oate
• CAS: 494748-47-9
• 化学式: C₃₆H₅₁F₃N₂O₇
• 分子量: 680.805
• InChiKey: XJDAGIWPLNPLHU-JJLNDVCDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.57
• 重原子数：
  48.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  123.19
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  methyl 3α-ethoxycarbonyloxy-12α-hydroxy-7α-{3-[4-(trifluoromethyl)phenyl]ureylene}-5β-cholan-24-oate 在 三甲基氯硅烷 sodium methylate 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 5.0h， 生成 methyl 3α,12α-bis(phenylcarbamoyloxy)-7α-{3-[4-(trifluoromethyl)phenyl]ureylene}-5β-cholan-24-oate
  参考文献：
  名称：

  Steroidal Ureas as Enantioselective Receptors for an N-Acetyl α-Amino Carboxylate

  摘要：

  Cholic acid has been elaborated into three regioisomeric bis-carbamoylureas, which have been investigated as enantioselective receptors for N-acetyl phenylalanine. L/D selectivities, peaking at 5:1, have been determined by a sensitive and rapid MS-based extraction method that should be generalizable to related systems.

  DOI：

  10.1021/ol027009l
• 作为产物：
  描述：

  (R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-Amino-3-ethoxycarbonyloxy-12-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl ester; hydrochloride 、 4-三氟甲基苯基异氰酸酯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.5h， 以86%的产率得到methyl 3α-ethoxycarbonyloxy-12α-hydroxy-7α-{3-[4-(trifluoromethyl)phenyl]ureylene}-5β-cholan-24-oate
  参考文献：
  名称：

  Steroidal Ureas as Enantioselective Receptors for an N-Acetyl α-Amino Carboxylate

  摘要：

  Cholic acid has been elaborated into three regioisomeric bis-carbamoylureas, which have been investigated as enantioselective receptors for N-acetyl phenylalanine. L/D selectivities, peaking at 5:1, have been determined by a sensitive and rapid MS-based extraction method that should be generalizable to related systems.

  DOI：

  10.1021/ol027009l