methyl ((1S,4aR,4bS,6aR,7R,10aR,10bR,12R,12aR)-1-hydroxy-13-isopropyl-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-ethenochrysene-7-carbonyl)-L-methioninate | 1192804-29-7

• 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 ((1S,4aR,4bS,6aR,7R,10aR,10bR,12R,12aR)-1-hydroxy-13-isopropyl-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-ethenochrysene-7-carbonyl)-L-methioninate
• CAS: 1192804-29-7
• 化学式: C₃₂H₄₉NO₅S
• 分子量: 559.811
• InChiKey: XELLGUBYTCDQKY-BSBSPEENSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.18
• 重原子数：
  39.0
• 可旋转键数：
  7.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  92.7
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  丁二酸酐 、 methyl ((1S,4aR,4bS,6aR,7R,10aR,10bR,12R,12aR)-1-hydroxy-13-isopropyl-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-ethenochrysene-7-carbonyl)-L-methioninate 在 吡啶 、 4-二甲氨基吡啶 作用下， 反应 12.0h， 以75%的产率得到4-(((1S,4aR,4bS,6aR,7R,10aR,10bR,12R,12aR)-13-isopropyl-7-(((S)-1-methoxy-4-(methylthio)-1-oxobutan-2-yl)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 ((4aR,4bS,6aR,7R,10aR,10bR,12R,12aR)-13-isopropyl-7,10a-dimethyl-1,4-dioxo-2,3,4,4a,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-4b,12-ethenochrysene-7-carbonyl)-L-methioninate 在 sodium tetrahydroborate 、 盐酸 作用下， 以 甲醇 为溶剂， 反应 0.5h， 以84%的产率得到methyl ((1S,4aR,4bS,6aR,7R,10aR,10bR,12R,12aR)-1-hydroxy-13-isopropyl-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-ethenochrysene-7-carbonyl)-L-methioninate
  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