[4,5,6,14,21,22,26,27,28,36,43,44-Dodecahydroxy-13,35-bis(hydroxymethyl)-9,18,31,40-tetraoxo-37-(3,4,5-trihydroxybenzoyl)oxy-2,10,12,17,24,32,34,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-15-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: [4,5,6,14,21,22,26,27,28,36,43,44-Dodecahydroxy-13,35-bis(hydroxymethyl)-9,18,31,40-tetraoxo-37-(3,4,5-trihydroxybenzoyl)oxy-2,10,12,17,24,32,34,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-15-yl] 3,4,5-trihydroxybenzoate
• 英文别名: [4,5,6,14,21,22,26,27,28,36,43,44-dodecahydroxy-13,35-bis(hydroxymethyl)-9,18,31,40-tetraoxo-37-(3,4,5-trihydroxybenzoyl)oxy-2,10,12,17,24,32,34,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-15-yl] 3,4,5-trihydroxybenzoate
• 化学式: C₅₄H₄₄O₃₆
• 分子量: 1268.9
• InChiKey: MPSINJQUDCSRDC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  90
• 可旋转键数：
  8
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  599
• 氢给体数：
  20
• 氢受体数：
  36