(1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate;[(2R,5S)-2-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4-methyl-5-[(2S,5S)-4-methyl-5-oxidoperoxysulfanyloxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate;[(2R,5S)-2-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4-methyl-5-[(2S,5S)-4-methyl-5-oxidoperoxysulfanyloxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
• 化学式: C72H110O69S12-14
• 分子量: 2464.4
• InChiKey: UAYNURBOYGMIHA-UAEMTOLYSA-A

计算性质

• 辛醇/水分配系数(LogP)：
  -9.09
• 重原子数：
  153
• 可旋转键数：
  36
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.97
• 拓扑面积：
  1140
• 氢给体数：
  0
• 氢受体数：
  70