(2R,2'R,3a'S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E)-丁-1,3-二烯-1-基]-2',5',9',10',37a'-五甲基-1',3',3a',4,4a',5,5',6',6 | 123676-76-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 雪卡毒素
• 中文名称: (2R,2'R,3a'S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E)-丁-1,3-二烯-1-基]-2',5',9',10',37a'-五甲基-1',3',3a',4,4a',5,5',6',6
• 英文名称: ciguatoxin CTX4B
• 英文别名: (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol
• CAS: 123676-76-6
• 化学式: C₆₀H₈₄O₁₆
• 分子量: 1061.3
• InChiKey: QFYRPKKCVYDHFZ-OAOKCRGNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  76
• 可旋转键数：
  2
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  181
• 氢给体数：
  3
• 氢受体数：
  16