methyl 3-[[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-14-hydroxy-5,9-dimethyl-17-oxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carbonyl]amino]propanoate | 1011483-86-5

• 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: methyl 3-[[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-14-hydroxy-5,9-dimethyl-17-oxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carbonyl]amino]propanoate
• CAS: 1011483-86-5
• 化学式: C₃₀H₄₅NO₅
• 分子量: 499.691
• InChiKey: RTQQJTPOKCNJRB-COBDTQICSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  36
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  92.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  丁二酸酐 、 methyl 3-[[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-14-hydroxy-5,9-dimethyl-17-oxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carbonyl]amino]propanoate 在 吡啶 、 4-二甲氨基吡啶 作用下， 反应 12.0h， 以77%的产率得到4-(((1S,4aR,4bS,6aR,7R,10aR,10bR,12R,12aR)-13-isopropyl-7-((3-methoxy-3-oxopropyl)carbamoyl)-7,10a-dimethyl-4-oxo-2,3,4,4a,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-4b,12-ethenochrysen-1-yl)oxy)-4-oxobutanoic acid
  参考文献：
  名称：

  Synthesis of dihydroquinopimaric acid conjugates with amino acids

  摘要：

  Synthesis of dihydroquinopimaric acid amides and their 2 beta-succinyl and 2 beta-phthalyl derivatives containing residues of amino acids was carried out for the first time. Antiviral properties of the compounds synthesized were investigated.

  DOI：

  10.1134/s1068162009030157
• 作为产物：
  描述：

  methyl 3-[[(1S,4R,5R,9R,10R,12R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carbonyl]amino]propanoate 在 sodium tetrahydroborate 、 盐酸 作用下， 以 甲醇 为溶剂， 反应 0.5h， 以86%的产率得到methyl 3-[[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-14-hydroxy-5,9-dimethyl-17-oxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carbonyl]amino]propanoate
  参考文献：
  名称：

  Synthesis of dihydroquinopimaric acid conjugates with amino acids

  摘要：

  Synthesis of dihydroquinopimaric acid amides and their 2 beta-succinyl and 2 beta-phthalyl derivatives containing residues of amino acids was carried out for the first time. Antiviral properties of the compounds synthesized were investigated.

  DOI：

  10.1134/s1068162009030157