ethyl 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-35-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-35-azido-21-benzyl-9,27-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoylamino]-21-benzyl-9,27-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoate | 847053-87-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-35-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-35-azido-21-benzyl-9,27-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoylamino]-21-benzyl-9,27-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoate
• CAS: 847053-87-6
• 化学式: C₁₃₄H₂₁₄N₂₈O₃₁
• 分子量: 2713.34
• InChiKey: KHBPHFVEGGDWCB-YMCPFLEGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.2
• 重原子数：
  193
• 可旋转键数：
  50
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  770
• 氢给体数：
  21
• 氢受体数：
  33

反应信息

• 作为反应物：
  描述：

  ethyl 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-35-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-35-azido-21-benzyl-9,27-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoylamino]-21-benzyl-9,27-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以66%的产率得到ethyl 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-9,27-bis(3-aminopropyl)-21-benzyl-35-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-9,27-bis(3-aminopropyl)-35-azido-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoylamino]-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoate
  参考文献：
  名称：

  短杆菌肽S二聚体的合成和生物学评价。

  摘要：

  据报道，在其转弯区域具有附加功能的环状β-折叠葡聚糖酶S（GS）类似物的设计和合成。单体GS类似物被转化为二聚体，并通过抗微生物和溶血试验评估了它们对生物膜的活性。最后，已经进行了电导率测量以阐明离子通道的形成特性。

  DOI：

  10.1039/b414618b
• 作为产物：
  描述：

  ethyl 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-35-amino-21-benzyl-9,27-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoate 、 (2,3,4,5,6-pentafluorophenyl) 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-35-azido-21-benzyl-9,27-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoate 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 以45%的产率得到ethyl 3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-35-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S,35R)-35-azido-21-benzyl-9,27-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoylamino]-21-benzyl-9,27-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]propanoate
  参考文献：
  名称：

  短杆菌肽S二聚体的合成和生物学评价。

  摘要：

  据报道，在其转弯区域具有附加功能的环状β-折叠葡聚糖酶S（GS）类似物的设计和合成。单体GS类似物被转化为二聚体，并通过抗微生物和溶血试验评估了它们对生物膜的活性。最后，已经进行了电导率测量以阐明离子通道的形成特性。

  DOI：

  10.1039/b414618b