3,4,5-Trihydroxy-2-[[3,4,5,21,22-pentahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-14-[3,4,5-trihydroxy-2-[[8,9,12,13,14,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-7-yl]oxy]benzoyl]oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-20-yl]oxy]benzoic acid

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: 3,4,5-Trihydroxy-2-[[3,4,5,21,22-pentahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-14-[3,4,5-trihydroxy-2-[[8,9,12,13,14,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-7-yl]oxy]benzoyl]oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-20-yl]oxy]benzoic acid
• 英文别名: 3,4,5-trihydroxy-2-[[3,4,5,21,22-pentahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-14-[3,4,5-trihydroxy-2-[[8,9,12,13,14,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-7-yl]oxy]benzoyl]oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-20-yl]oxy]benzoic acid
• 化学式: C₈₉H₆₀O₅₇
• 分子量: 2041.4
• InChiKey: POFRGFDEOBQXMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  146
• 可旋转键数：
  18
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  964
• 氢给体数：
  32
• 氢受体数：
  57