2-[[20-[3-[6-[(3,4,5,16,17,18,21,22,23,36,37,38-Dodecahydroxy-8,13,26,34-tetraoxo-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-29-yl)oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoyl]oxy-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]-3,4,5-trihydroxybenzoic acid

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: 2-[[20-[3-[6-[(3,4,5,16,17,18,21,22,23,36,37,38-Dodecahydroxy-8,13,26,34-tetraoxo-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-29-yl)oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoyl]oxy-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]-3,4,5-trihydroxybenzoic acid
• 英文别名: 2-[[20-[3-[6-[(3,4,5,16,17,18,21,22,23,36,37,38-dodecahydroxy-8,13,26,34-tetraoxo-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,31.011,28.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaen-29-yl)oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoyl]oxy-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]-3,4,5-trihydroxybenzoic acid
• 化学式: C₈₉H₅₈O₅₇
• 分子量: 2039.4
• InChiKey: GHLCARZDFSDUFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  146
• 可旋转键数：
  11
• 环数：
  17.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  964
• 氢给体数：
  32
• 氢受体数：
  57