4,20,45'-Tricyano-11',12',17,17,18,18,28',28',29',29',30,31-dodecaethyl-11',12,12,12',20',20',23',23',30,31,36,36,39,39,39',39'-hexadecamethylspiro[2,6,16,22,29,32-hexaoxanonacyclo[21.18.0.03,21.05,19.07,15.09,13.025,40.026,35.028,33]hentetraconta-1(23),3(21),4,7(15),8,13,19,24,26,28(33),34,40-dodecaene-10,37'-7,16,27,33,43,47-hexaoxaundecacyclo[24.21.0.03,24.04,19.06,17.08,15.010,13.030,46.032,44.034,42.036,40]heptatetraconta-1(26),2,4,6(17),8(15),9,13,18,24,30,32(44),34(42),35,40,45-pentadecaene]-9',14',31'-tricarboxylic acid

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 二苯并环辛二烯木脂素
• 英文名称: 4,20,45'-Tricyano-11',12',17,17,18,18,28',28',29',29',30,31-dodecaethyl-11',12,12,12',20',20',23',23',30,31,36,36,39,39,39',39'-hexadecamethylspiro[2,6,16,22,29,32-hexaoxanonacyclo[21.18.0.03,21.05,19.07,15.09,13.025,40.026,35.028,33]hentetraconta-1(23),3(21),4,7(15),8,13,19,24,26,28(33),34,40-dodecaene-10,37'-7,16,27,33,43,47-hexaoxaundecacyclo[24.21.0.03,24.04,19.06,17.08,15.010,13.030,46.032,44.034,42.036,40]heptatetraconta-1(26),2,4,6(17),8(15),9,13,18,24,30,32(44),34(42),35,40,45-pentadecaene]-9',14',31'-tricarboxylic acid
• 英文别名: 4,20,45'-tricyano-11',12',17,17,18,18,28',28',29',29',30,31-dodecaethyl-11',12,12,12',20',20',23',23',30,31,36,36,39,39,39',39'-hexadecamethylspiro[2,6,16,22,29,32-hexaoxanonacyclo[21.18.0.03,21.05,19.07,15.09,13.025,40.026,35.028,33]hentetraconta-1(23),3(21),4,7(15),8,13,19,24,26,28(33),34,40-dodecaene-10,37'-7,16,27,33,43,47-hexaoxaundecacyclo[24.21.0.03,24.04,19.06,17.08,15.010,13.030,46.032,44.034,42.036,40]heptatetraconta-1(26),2,4,6(17),8(15),9,13,18,24,30,32(44),34(42),35,40,45-pentadecaene]-9',14',31'-tricarboxylic acid
• 化学式: C₁₂₁H₁₃₅N₃O₁₈
• 分子量: 1919.4
• InChiKey: MBPSKSYRVKUSSE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  30.3
• 重原子数：
  142
• 可旋转键数：
  15
• 环数：
  20.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  294
• 氢给体数：
  3
• 氢受体数：
  21