(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-6a-hydroxymethyl-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid methyl ester | 55497-68-2

• 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: (4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-6a-hydroxymethyl-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid methyl ester
• 英文别名: methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• CAS: 55497-68-2
• 化学式: C₃₁H₅₀O₄
• 分子量: 486.736
• InChiKey: QVVWCHSCIQJTGF-DZGPZUIWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  35
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  蜡果杨梅酸 C 在 sodium hydroxide 作用下， 以 甲醇 、 乙醚 为溶剂， 反应 2.0h， 生成 (4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-6a-hydroxymethyl-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid methyl ester
  参考文献：
  名称：

  A lupane triterpene and two triterpene caffeates from Rhoiptelea chiliantha

  摘要：

  A new lupane triterpene and two new triterpene caffeates were isolated from the bark of Rhoiptelea chiliantha, together with two known triterpene acids. Their structures were elucidated on the basis of spectral and chemical evidence.

  DOI：

  10.1016/0031-9422(95)00412-z