[4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-Heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.514,26.111,15.118,22.125,29.03,8.028,33.039,56.043,48.049,53.023,60]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43,45,47,49,52,59-hexadecaen-57-yl] 3,4,5-trihydroxybenzoate | 189276-85-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: [4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-Heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.514,26.111,15.118,22.125,29.03,8.028,33.039,56.043,48.049,53.023,60]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43,45,47,49,52,59-hexadecaen-57-yl] 3,4,5-trihydroxybenzoate
• 英文别名: [4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.514,26.111,15.118,22.125,29.03,8.028,33.039,56.043,48.049,53.023,60]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43,45,47,49,52,59-hexadecaen-57-yl] 3,4,5-trihydroxybenzoate
• CAS: 189276-85-5
• 化学式: C₆₈H₄₈O₄₅
• 分子量: 1585.1
• InChiKey: GVAZVNNLUHMGOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  113
• 可旋转键数：
  6
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  739
• 氢给体数：
  23
• 氢受体数：
  45