6-acetylgrayanotoxin III | 54781-72-5

• 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: 6-acetylgrayanotoxin III
• 英文别名: rhodojaponin XIII；rhodomollein XIII；[(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
• CAS: 54781-72-5
• 化学式: C₂₂H₃₆O₇
• 分子量: 412.524
• InChiKey: FAQBWQCBGONEEW-VGBBEZPXSA-N

物化性质

• 熔点：
  >255 °C
• 沸点：
  566.2±50.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  29
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.95
• 拓扑面积：
  127
• 氢给体数：
  5
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-氯丙醛二乙醇缩醛 、 6-acetylgrayanotoxin III 在 对甲苯磺酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 生成
  参考文献：
  名称：

  Quantitative structure-inotropy relationship applied to substituted grayanotoxins

  摘要：

  Nine 14 beta-O-acylated grayanotoxins were synthesized by ozonolysis of 14,16-alkylidenegrayanotoxin III. The correlation between positive inotropic potency (PIE) in guinea pigs and physicochemical parameters (Vw, Mw, and Rm50) in 14 14-substituted grayanotoxins were quantitatively analyzed. It became clear that a parabolic relation existed between the bulkiness of the 14-substituents and PIE and that some electronic factor and the hydrophilic-hydrophobic balance would be related to the development of PIE.

  DOI：

  10.1021/jm00360a012

文献信息

• Quantitative structure-inotropy relationship applied to substituted grayanotoxins
  作者：Naohiro Shirai、Jinsaku Sakakibara、Toyo Kaiya、Sawako Kobayashi、Yoshihiro Hotta、Kazumi Takeya

  DOI：10.1021/jm00360a012

  日期：1983.6

  Nine 14 beta-O-acylated grayanotoxins were synthesized by ozonolysis of 14,16-alkylidenegrayanotoxin III. The correlation between positive inotropic potency (PIE) in guinea pigs and physicochemical parameters (Vw, Mw, and Rm50) in 14 14-substituted grayanotoxins were quantitatively analyzed. It became clear that a parabolic relation existed between the bulkiness of the 14-substituents and PIE and that some electronic factor and the hydrophilic-hydrophobic balance would be related to the development of PIE.