[(14E,16E,38E,40E)-43-(4-bromobenzoyl)oxy-11,35-bis[3-(4-bromobenzoyl)oxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-3,27-dimethoxy-4,7,7,10,16,28,31,31,34,40-decamethyl-13,37-dioxo-6,8,12,30,32,36,49,51-octaoxapentacyclo[43.3.1.15,9.121,25.129,33]dopentaconta-14,16,22,38,40,46-hexaen-19-yl] 4-bromobenzoate | 131719-35-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酯类和类似物
• 英文名称: [(14E,16E,38E,40E)-43-(4-bromobenzoyl)oxy-11,35-bis[3-(4-bromobenzoyl)oxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-3,27-dimethoxy-4,7,7,10,16,28,31,31,34,40-decamethyl-13,37-dioxo-6,8,12,30,32,36,49,51-octaoxapentacyclo[43.3.1.15,9.121,25.129,33]dopentaconta-14,16,22,38,40,46-hexaen-19-yl] 4-bromobenzoate
• CAS: 131719-35-2
• 化学式: C₁₁₂H₁₅₂Br₄O₂₄
• 分子量: 2202.04
• InChiKey: LDUYQGPDWWBJKK-XIRMLHGNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  25.3
• 重原子数：
  140
• 可旋转键数：
  28
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  269
• 氢给体数：
  0
• 氢受体数：
  24

反应信息

• 作为产物：
  描述：

  (14E,16E,38E,40E)-19,43-dihydroxy-11,35-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-3,27-dimethoxy-4,7,7,10,16,28,31,31,34,40-decamethyl-6,8,12,30,32,36,49,51-octaoxapentacyclo[43.3.1.15,9.121,25.129,33]dopentaconta-14,16,22,38,40,46-hexaene-13,37-dione 、 4-溴苯甲酰氯 以 吡啶 为溶剂， 反应 2.0h， 生成 [(14E,16E,38E,40E)-43-(4-bromobenzoyl)oxy-11,35-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-3,27-dimethoxy-4,7,7,10,16,28,31,31,34,40-decamethyl-13,37-dioxo-6,8,12,30,32,36,49,51-octaoxapentacyclo[43.3.1.15,9.121,25.129,33]dopentaconta-14,16,22,38,40,46-hexaen-19-yl] 4-bromobenzoate 、 [(14E,16E,38E,40E)-43-(4-bromobenzoyl)oxy-35-[3-(4-bromobenzoyl)oxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-11-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-3,27-dimethoxy-4,7,7,10,16,28,31,31,34,40-decamethyl-13,37-dioxo-6,8,12,30,32,36,49,51-octaoxapentacyclo[43.3.1.15,9.121,25.129,33]dopentaconta-14,16,22,38,40,46-hexaen-19-yl] 4-bromobenzoate 、 [(14E,16E,38E,40E)-43-(4-bromobenzoyl)oxy-11,35-bis[3-(4-bromobenzoyl)oxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-3,27-dimethoxy-4,7,7,10,16,28,31,31,34,40-decamethyl-13,37-dioxo-6,8,12,30,32,36,49,51-octaoxapentacyclo[43.3.1.15,9.121,25.129,33]dopentaconta-14,16,22,38,40,46-hexaen-19-yl] 4-bromobenzoate
  参考文献：
  名称：

  Swinholide A的结构，一种来自冲绳海洋海绵的强效细胞毒性大环内酯

  摘要：

  发现从冲绳海洋海绵中分离出的一种有效的细胞毒性大环内酯类化合物与之前从相同物种的红海海洋海绵中分离出的swinholide A相同。已经阐明了双氢化物A的结构具有44元的二内酯环。

  DOI：

  10.1016/s0040-4039(00)99170-6