[(2S,4'S,5S,43S,44S)-1,2,3',4',18,19,20,23,24,25,39,40,44-tridecahydroxy-10,15,28,36-tetraoxospiro[3,6,11,14,29,32,35,45-octaoxaundecacyclo[39.3.1.02,7.05,9.07,44.09,43.012,31.013,34.016,21.022,27.037,42]pentatetraconta-16,18,20,22,24,26,37,39,41-nonaene-4,2'-oxolane]-33-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: [(2S,4'S,5S,43S,44S)-1,2,3',4',18,19,20,23,24,25,39,40,44-tridecahydroxy-10,15,28,36-tetraoxospiro[3,6,11,14,29,32,35,45-octaoxaundecacyclo[39.3.1.02,7.05,9.07,44.09,43.012,31.013,34.016,21.022,27.037,42]pentatetraconta-16,18,20,22,24,26,37,39,41-nonaene-4,2'-oxolane]-33-yl] 3,4,5-trihydroxybenzoate
• 化学式: C₄₇H₃₆O₃₁
• 分子量: 1096.8
• InChiKey: KPCDAXWKXZQJKU-BLALAFMOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.2
• 重原子数：
  78
• 可旋转键数：
  3
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  501
• 氢给体数：
  16
• 氢受体数：
  31