29-(Carboxymethyl)-13,14,15,18,19,20,29,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: 29-(Carboxymethyl)-13,14,15,18,19,20,29,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid
• 英文别名: 29-(carboxymethyl)-13,14,15,18,19,20,29,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid
• 化学式: C₄₁H₃₀O₂₈
• 分子量: 970.7
• InChiKey: FTMRULQWDFEAMK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  69
• 可旋转键数：
  6
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  467
• 氢给体数：
  14
• 氢受体数：
  28