[4,5,6,13,21,22,26,27,28,40,41,42,45,46,47,60,61-Heptadecahydroxy-14-(hydroxymethyl)-9,18,31,37,50,57-hexaoxo-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,36,51,54,56-decaoxadecacyclo[56.2.2.119,23.03,8.011,16.025,30.033,55.035,53.038,43.044,49]trihexaconta-1(60),3,5,7,19,21,23(63),25,27,29,38,40,42,44,46,48,58,61-octadecaen-12-yl] 3,4,5-trihydroxybenzoate

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: [4,5,6,13,21,22,26,27,28,40,41,42,45,46,47,60,61-Heptadecahydroxy-14-(hydroxymethyl)-9,18,31,37,50,57-hexaoxo-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,36,51,54,56-decaoxadecacyclo[56.2.2.119,23.03,8.011,16.025,30.033,55.035,53.038,43.044,49]trihexaconta-1(60),3,5,7,19,21,23(63),25,27,29,38,40,42,44,46,48,58,61-octadecaen-12-yl] 3,4,5-trihydroxybenzoate
• 英文别名: [4,5,6,13,21,22,26,27,28,40,41,42,45,46,47,60,61-heptadecahydroxy-14-(hydroxymethyl)-9,18,31,37,50,57-hexaoxo-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,36,51,54,56-decaoxadecacyclo[56.2.2.119,23.03,8.011,16.025,30.033,55.035,53.038,43.044,49]trihexaconta-1(60),3,5,7,19,21,23(63),25,27,29,38,40,42,44,46,48,58,61-octadecaen-12-yl] 3,4,5-trihydroxybenzoate
• 化学式: C₆₈H₅₀O₄₄
• 分子量: 1571.1
• InChiKey: PFUDAMHTVMSQNA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  112
• 可旋转键数：
  7
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  733
• 氢给体数：
  24
• 氢受体数：
  44