(2S,3Z)-5-{[(2R,3R,5S,65)-6-{(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-{2-[(2S)-2-({(25)-2-[(6-aminohexanoyl)amino]-3-methylbutanoyl} amino)propanoyl]hydrazinyl}-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]oct-5-yl]-3-methylpenta-2,4-dien-1-yl}-2,5-dimethyltetrahydro-2H-pyran-3-yl]amino}-5-oxopent-3-en-2-yl acetate acetate | 1609108-43-1

• 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: (2S,3Z)-5-{[(2R,3R,5S,65)-6-{(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-{2-[(2S)-2-({(25)-2-[(6-aminohexanoyl)amino]-3-methylbutanoyl} amino)propanoyl]hydrazinyl}-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]oct-5-yl]-3-methylpenta-2,4-dien-1-yl}-2,5-dimethyltetrahydro-2H-pyran-3-yl]amino}-5-oxopent-3-en-2-yl acetate acetate
• 英文别名: (2S,3Z)-5-{[(2R,3R,5S,6S)-6-{(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-{2-[(2S)-2-({(2S)-2-[(6-aminohexanoyl)amino]-3-methylbutanoyl}amino)propanoyl]hydrazinyl}-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]oct-5-yl]-3-methylpenta-2,4-dien-1-yl}-2,5-dimethyltetrahydro-2H-pyran-3-yl]amino}-5-oxopent-3-en-2-yl acetate, acetate salt；acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• CAS: 1609108-43-1
• 化学式: C₂H₄O₂*C₄₂H₆₈N₆O₁₁
• 分子量: 893.088
• InChiKey: SLXSTBZUYUVWOC-PMSTUZFMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.77
• 重原子数：
  63
• 可旋转键数：
  21
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  286
• 氢给体数：
  8
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  (2S,3Z)-5-{[(2R,3R,5S,65)-6-{(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-{2-[(2S)-2-({(25)-2-[(6-aminohexanoyl)amino]-3-methylbutanoyl} amino)propanoyl]hydrazinyl}-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]oct-5-yl]-3-methylpenta-2,4-dien-1-yl}-2,5-dimethyltetrahydro-2H-pyran-3-yl]amino}-5-oxopent-3-en-2-yl acetate acetate 、 溴乙酸 N-羟基琥珀酰亚胺酯 、 N,N-二异丙基乙胺 、 (2S,3Z)-5-{[(2R,3R,5S,6S)-6-{(2E,4E)-5-[(3R,4R,5R,7S)-7-{[(bromoacetyl)amino]methyl}-4-hydroxy-1,6-dioxaspiro[2.5]oct-5-yl]-3-methylpenta-2,4-dien-1-yl}-2,5-dimethyltetrahydro-2H-pyran-3-yl]amino}-5-oxopent-3-en-2-yl acetate 生成 (2S,3Z)-5-({(2R,3R,5S,6S)-6-[(2E,4E)-5-{(3R,4R,5R,7S)-7-[(6S,9S)-19-bromo-6-methyl-2,5,8,11,18-pentaoxo-9-(propan-2-yl)-3,4,7,10,17-pentaazanonadec-1-yl]-4-hydroxy-1,6-dioxaspiro[2.5]oct-5-yl}-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyltetrahydro-2H-pyran-3-yl}amino)-5-oxopent-3-en-2-yl acetate
  参考文献：
  名称：

  SPLICEOSTATIN ANALOGS AND METHODS FOR THEIR PREPARATION

  摘要：

  本发明涉及新型细胞毒性剪切素类似物和衍生物，其抗体药物偶联物以及使用它们治疗包括癌症在内的医疗条件的方法。

  公开号：

  US20160022626A1
• 作为产物：
  描述：

  (2S,3Z)-5-({(2R,3R,5S,6S)-6-[(2E,4E)-5-{(3R,4R,5R,7S)-7-[(12S,15S)-1-(9H-fluoren-9-yl)-15-methyl-3,10,13,16,19-pentaoxo-12-(propan-2-yl)-2-oxa-4,11,14,17,18-pentaazaicosan-20-yl]-4-hydroxy-1,6-dioxaspiro[2.5]oct-5-yl}-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyltetrahydro-2H-pyran-3-yl}amino)-5-oxopent-3-en-2-yl acetate 、 哌啶 、 N-(6-aminohexanoyl)-L-valyl-N-[4-({[(2-{[(3R,5S,7R,8R)-7-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(acetyloxy)pent-2-enoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methylpenta-1,3-dien-1-yl}-8-hydroxy-1,6-dioxaspiro[2.5 ]oct-5-yl]acetyl}hydrazinyl)carbonyl]oxy}methyl)phenyl]-N-5-carbamoyl-L-ornithinamide 生成 (2S,3Z)-5-{[(2R,3R,5S,65)-6-{(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-{2-[(2S)-2-({(25)-2-[(6-aminohexanoyl)amino]-3-methylbutanoyl} amino)propanoyl]hydrazinyl}-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]oct-5-yl]-3-methylpenta-2,4-dien-1-yl}-2,5-dimethyltetrahydro-2H-pyran-3-yl]amino}-5-oxopent-3-en-2-yl acetate acetate
  参考文献：
  名称：

  SPLICEOSTATIN ANALOGS AND METHODS FOR THEIR PREPARATION

  摘要：

  本发明涉及新型细胞毒性剪切素类似物和衍生物，其抗体药物偶联物以及使用它们治疗包括癌症在内的医疗条件的方法。

  公开号：

  US20160022626A1