[(1R,3'R,4R,5S,23R,25S,26R,39S,41R)-3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxospiro[3,6,21,24,27,34,37,40-octaoxadecacyclo[27.13.2.01,38.04,23.05,26.08,13.014,19.033,44.035,41.036,43]tetratetraconta-8,10,12,14,16,18,29,31,33(44)-nonaene-39,2'-oxolane]-25-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: [(1R,3'R,4R,5S,23R,25S,26R,39S,41R)-3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxospiro[3,6,21,24,27,34,37,40-octaoxadecacyclo[27.13.2.01,38.04,23.05,26.08,13.014,19.033,44.035,41.036,43]tetratetraconta-8,10,12,14,16,18,29,31,33(44)-nonaene-39,2'-oxolane]-25-yl] 3,4,5-trihydroxybenzoate
• 化学式: C₄₆H₃₆O₃₁
• 分子量: 1084.8
• InChiKey: KCGMOSICDALEEK-WXKIHVIWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.8
• 重原子数：
  77
• 可旋转键数：
  3
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  501
• 氢给体数：
  16
• 氢受体数：
  31