2-((3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexamethyl-icosahydro-cyclopenta[a]chrysen-3-yl)-propionic acid | 110611-20-6

• 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: 2-((3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexamethyl-icosahydro-cyclopenta[a]chrysen-3-yl)-propionic acid
• 英文别名: 2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propanoic acid
• CAS: 110611-20-6
• 化学式: C₃₀H₅₀O₂
• 分子量: 442.726
• InChiKey: NQFPMLMFZKJIQB-IRBHKACNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.2
• 重原子数：
  32
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.97
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  重氮甲烷 、 2-((3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexamethyl-icosahydro-cyclopenta[a]chrysen-3-yl)-propionic acid 生成 2-((3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexamethyl-icosahydro-cyclopenta[a]chrysen-3-yl)-propionic acid methyl ester
  参考文献：
  名称：

  From bio- to geohopanoids: an efficient abiotic passage promoted by oxygen in the presence of cuprous chloride

  摘要：

  In the presence of cuprous chloride, the representative biohopanoid la was smoothly converted by oxidation in pyridine into aldehydes, ketones and carboxylic acids with the same skeletons as those of molecular fossils ubiquitously found in the organic matter of sediments.

  DOI：

  10.1016/0040-4039(95)01408-a
• 作为产物：
  描述：

  aminobactereohopanetriol 在 氧气 、 copper(l) chloride 作用下， 以 吡啶 为溶剂， 70.0 ℃ 、101.32 kPa 条件下， 反应 14.0h， 生成 adiantone 、 3-((3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexamethyl-icosahydro-cyclopenta[a]chrysen-3-yl)-butyraldehyde 、 hopan-29-al 、 2-((3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-Hexamethyl-icosahydro-cyclopenta[a]chrysen-3-yl)-propionic acid
  参考文献：
  名称：

  From bio- to geohopanoids: an efficient abiotic passage promoted by oxygen in the presence of cuprous chloride

  摘要：

  In the presence of cuprous chloride, the representative biohopanoid la was smoothly converted by oxidation in pyridine into aldehydes, ketones and carboxylic acids with the same skeletons as those of molecular fossils ubiquitously found in the organic matter of sediments.

  DOI：

  10.1016/0040-4039(95)01408-a