[55-Formyl-8,9,10,13,14,15,24,25,26,29,30,31,43,44,45,48,49,50-octadecahydroxy-5,21,34,53,57,60-hexaoxo-37-(3,4,5-trihydroxybenzoyl)oxy-4,17,20,35,38,41,54,56,61-nonaoxaundecacyclo[40.12.4.32,12.06,11.018,39.019,36.022,27.028,33.046,58.047,52.016,59]henhexaconta-6,8,10,12(59),13,15,22,24,26,28,30,32,42,44,46(58),47,49,51-octadecaen-3-yl]methyl 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: [55-Formyl-8,9,10,13,14,15,24,25,26,29,30,31,43,44,45,48,49,50-octadecahydroxy-5,21,34,53,57,60-hexaoxo-37-(3,4,5-trihydroxybenzoyl)oxy-4,17,20,35,38,41,54,56,61-nonaoxaundecacyclo[40.12.4.32,12.06,11.018,39.019,36.022,27.028,33.046,58.047,52.016,59]henhexaconta-6,8,10,12(59),13,15,22,24,26,28,30,32,42,44,46(58),47,49,51-octadecaen-3-yl]methyl 3,4,5-trihydroxybenzoate
• 英文别名: [55-formyl-8,9,10,13,14,15,24,25,26,29,30,31,43,44,45,48,49,50-octadecahydroxy-5,21,34,53,57,60-hexaoxo-37-(3,4,5-trihydroxybenzoyl)oxy-4,17,20,35,38,41,54,56,61-nonaoxaundecacyclo[40.12.4.32,12.06,11.018,39.019,36.022,27.028,33.046,58.047,52.016,59]henhexaconta-6,8,10,12(59),13,15,22,24,26,28,30,32,42,44,46(58),47,49,51-octadecaen-3-yl]methyl 3,4,5-trihydroxybenzoate
• 化学式: C₆₈H₄₆O₄₄
• 分子量: 1567.1
• InChiKey: PUMDEXQHHUHVHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  112
• 可旋转键数：
  8
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  741
• 氢给体数：
  24
• 氢受体数：
  44