[(2S,4S,5S)-3-[(2S,3S,5S)-5-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4R,5S,9S,11R,12R,15R,20S,23S)-20-[(2R,4R,5S)-3-acetamido-6-[[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-9-[(2E,6S)-6-[(2S,4R,5S)-3,4-dihydroxy-5-[(3E)-7-hydroxy-3-(hydroxymethyl)-7-methylnona-1,3,8-trien-2-yl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-12-hydroxy-5,8,8,15,19,19,23-heptamethyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-13-ene-11-carboxylate

• 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: [(2S,4S,5S)-3-[(2S,3S,5S)-5-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4R,5S,9S,11R,12R,15R,20S,23S)-20-[(2R,4R,5S)-3-acetamido-6-[[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-9-[(2E,6S)-6-[(2S,4R,5S)-3,4-dihydroxy-5-[(3E)-7-hydroxy-3-(hydroxymethyl)-7-methylnona-1,3,8-trien-2-yl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-12-hydroxy-5,8,8,15,19,19,23-heptamethyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-13-ene-11-carboxylate
• 化学式: C₉₉H₁₅₅NO₄₆
• 分子量: 2095.3
• InChiKey: BJGYSTRCPDWXEA-PJBJMJJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.7
• 重原子数：
  146
• 可旋转键数：
  38
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  727
• 氢给体数：
  25
• 氢受体数：
  46

文献信息

• CYTOPROTECTIVE DERIVATIVES OF AVICIN D AND METHODS OF MAKING AND USING THEREOF
  申请人：Research Development Foundation

  公开号：US20140179624A1

  公开（公告）日：2014-06-26

  Disclosed herein are novel cytoprotective derivatives of avicin D, including those of the formula: wherein the variables are defined herein. Also provided are pharmaceutical compositions, kits and articles of manufacture comprising these derivative compounds. Methods and intermediates useful for making the derivatives, and methods of using the derivatives and compositions thereof, including for the treatment of cancer, are also provided.

  本文披露了一种新型的avicin D细胞保护衍生物，包括以下公式中的衍生物： 其中，变量在此定义。还提供了包含这些衍生物化合物的制药组合物、试剂盒和制品。还提供了用于制备这些衍生物的有用中间体和方法，以及使用这些衍生物和其组合物的方法，包括用于治疗癌症的方法。