(1R,3aS,5aR,5bR,7aR,8S,9R,11aS,11bR,12R,13aR,13bR)-12-hydroxy-9-methoxy-8-methoxycarbonyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid | 136182-13-3

• 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: (1R,3aS,5aR,5bR,7aR,8S,9R,11aS,11bR,12R,13aR,13bR)-12-hydroxy-9-methoxy-8-methoxycarbonyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• CAS: 136182-13-3
• 化学式: C₃₂H₅₀O₆
• 分子量: 530.745
• InChiKey: PSQXFBAJWMLFPV-ICTWFOINSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.87
• 重原子数：
  38.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  93.06
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  3a-O-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dimethoxy-6-(methoxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trimethoxyoxan-2-yl] 8-O-methyl (1R,3aS,5aR,5bR,7aR,8S,9R,11aS,11bR,12R,13aR,13bR)-12-hydroxy-9-methoxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylate 、 硫酸 、 水 生成 (1R,3aS,5aR,5bR,7aR,8S,9R,11aS,11bR,12R,13aR,13bR)-12-hydroxy-9-methoxy-8-methoxycarbonyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
  参考文献：
  名称：

  SUNG, T. V.;STEGLICH, W.;ADAM, G., PHYTOCHEMISTRY, 30,(1991) N, C. 2349-2356

  摘要：

  DOI：

文献信息

• Triterpene glycosides from Schefflera octophylla
  作者：T.V. Sung、W. Steglich、G. Adam

  DOI：10.1016/0031-9422(91)83647-4

  日期：1991.1

  3-epi-betulinic acid, three triterpene glycosides were isolated from leaves of Schefflera octophylla. The structures of the glycosides have been determined as 28-O-[alpha-L-rhamnopyranosyl(1----4)-O-beta-D-glucopyranosyl(1----6)-be ta-D- glucopyranosides of 3 alpha-hydroxy-lup-20(29)-ene-23,28-dioic acid, 3 alpha,11 alpha- dihydroxy-lup20(29)-ene-23,28-dioic acid and 3-epi-betulinic acid by spectroscopic

  除了 3-epi-桦木酸外，还从鹅掌楸叶中分离出三种三萜糖苷。已确定糖苷的结构为 28-O-[α-L-吡喃鼠李糖基(1----4)-O-β-D-吡喃葡萄糖基(1----6)-be ta-D-吡喃葡萄糖苷3 alpha-hydroxy-lup-20(29)-ene-23,28-dioic acid, 3 alpha,11 alpha-dihydroxy-lup20(29)-ene-23,28-dioic acid and 3-epi-betulinic acid通过光谱数据和化学转化。最后两种化合物首次在植物界被发现。