[4,5,6,13,21,22,26,27,28,34,35-Undecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(44),3,5,7,19,21,23(46),25,27,29,41(45),42-dodecaen-12-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: [4,5,6,13,21,22,26,27,28,34,35-Undecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(44),3,5,7,19,21,23(46),25,27,29,41(45),42-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
• 英文别名: [4,5,6,13,21,22,26,27,28,34,35-undecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(44),3,5,7,19,21,23(46),25,27,29,41(45),42-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
• 化学式: C₄₇H₄₀O₃₀
• 分子量: 1084.8
• InChiKey: JQULEGADLKYNAU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  77
• 可旋转键数：
  5
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  492
• 氢给体数：
  16
• 氢受体数：
  30