(1R,3aS,5aR,5bR,7aR,8S,9R,11aS,11bR,12R,13aR,13bR)-9,12-diacetyloxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid | 136182-10-0

• 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)-9,12-diacetyloxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
• CAS: 136182-10-0
• 化学式: C₇₀H₉₈O₃₁
• 分子量: 1435.53
• InChiKey: UFTHWOANHNOVNS-NICJANMMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  101
• 可旋转键数：
  33
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  399
• 氢给体数：
  1
• 氢受体数：
  31

反应信息

• 作为反应物：
  描述：

  重氮甲烷 、 (1R,3aS,5aR,5bR,7aR,8S,9R,11aS,11bR,12R,13aR,13bR)-9,12-diacetyloxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid 以 乙醚 为溶剂， 生成 8-O-methyl 3a-O-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,8S,9R,11aS,11bR,12R,13aR,13bR)-9,12-diacetyloxy-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
  参考文献：
  名称：

  来自鹅掌楸的三萜糖苷

  摘要：

  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。

  DOI：

  10.1016/0031-9422(91)83647-4
• 作为产物：
  描述：

  乙酸酐 、 3α,11α-dihydroxylup-20(29)-ene-23,28-dioic acid 28-O-<α-L-rhamnopyranosyl(1->4)-O-β-D-glucopyranosyl(1->6)>-β-D-glucopyranoside 在 吡啶 作用下， 反应 18.0h， 以237 mg的产率得到(1R,3aS,5aR,5bR,7aR,8S,9R,11aS,11bR,12R,13aR,13bR)-9,12-diacetyloxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
  参考文献：
  名称：

  来自鹅掌楸的三萜糖苷

  摘要：

  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。

  DOI：

  10.1016/0031-9422(91)83647-4

文献信息

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

  DOI：——

  日期：——