[4,5,6,21,22,23,26,27,31,32,33,39,47,48,49,52,53-Heptadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-59-yl] 3,4,5-trihydroxybenzoate | 126347-60-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: [4,5,6,21,22,23,26,27,31,32,33,39,47,48,49,52,53-Heptadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-59-yl] 3,4,5-trihydroxybenzoate
• CAS: 126347-60-2
• 化学式: C₇₅H₅₂O₄₈
• 分子量: 1721.2
• InChiKey: JMJXWSOEKNACTH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  123
• 可旋转键数：
  9
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  800
• 氢给体数：
  26
• 氢受体数：
  48