Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-{4-[4-(2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-butyrylamino]-butylamino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester | 448235-62-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-{4-[4-(2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-butyrylamino]-butylamino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester
• CAS: 448235-62-9
• 化学式: C₄₀H₅₅N₅O₁₁
• 分子量: 781.904
• InChiKey: OAMNPDZDKRSOHG-ILLVMRALSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.95
• 重原子数：
  56.0
• 可旋转键数：
  13.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  232.76
• 氢给体数：
  5.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  格尔德霉素 以 氯仿 、 乙酸乙酯 为溶剂， 生成 Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-{4-[4-(2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-butyrylamino]-butylamino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Synthesis and evaluation of antiproliferative activity of a geldanamycin–Herceptin™ immunoconjugate

  摘要：

  Geldanamycin was modified with 1,4-diaminobutane to introduce a primary amine that was subsequently employed to provide a maleimide for protein linkage. Monoclonal antibody Herceptin(TM) was then derivatized to generate thiol groups that reacted with the maleimide derivative to produce the immunoconjugate. The product showed antiproliferative activity greater than native Herceptin(TM). (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00155-4