(E,4S)-4-[[(2S,3S,5R,7S)-7-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-methylamino]propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnonanoyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoic acid | 1160053-17-7

• 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: (E,4S)-4-[[(2S,3S,5R,7S)-7-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-methylamino]propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnonanoyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoic acid
• CAS: 1160053-17-7
• 化学式: C₅₇H₁₀₁N₅O₁₁Si₂
• 分子量: 1088.63
• InChiKey: IIZYTOWFCASACI-RMQCMZDXSA-N

物化性质

• 沸点：
  1009.0±65.0 °C(predicted)
• 密度：
  1.066±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  9.21
• 重原子数：
  75
• 可旋转键数：
  30
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  207
• 氢给体数：
  3
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  (E,4S)-4-[[(2S,3S,5R,7S)-7-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-methylamino]propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnonanoyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoic acid 在 三氟乙酸 作用下， 以 乙腈 为溶剂， 生成 (E,4S)-4-[[(2S,3S,5S,7S)-7-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-methylamino]propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]oxy-3-hydroxy-2,5,8,8-tetramethylnonanoyl]amino]-5-hydroxy-2-methylpent-2-enoic acid
  参考文献：
  名称：

  Supported Synthesis of Oxoapratoxin A

  摘要：

  A new synthesis of an oxazoline analogue of apratoxin A has been performed using a solid support. The efficient synthesis of the polyketide part on gram scale and the serine vinylogue is described. The use of chlorotrityl resin allowed the construction of two linear precursors corresponding to two different cyclization sites. This study describes a facile synthesis of analogues for future SAR studies of this potent antitumor compound.

  DOI：

  10.1021/jo900583j
• 作为产物：
  描述：

  (6S,8S)-3,6,9,9-tetramethyl-8-(triethylsilyloxy)dec-1-en-4-ol 在 2,2,2-三氟乙醇 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 反应 1.33h， 生成 (E,4S)-4-[[(2S,3S,5R,7S)-7-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-methylamino]propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnonanoyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoic acid
  参考文献：
  名称：

  Supported Synthesis of Oxoapratoxin A

  摘要：

  A new synthesis of an oxazoline analogue of apratoxin A has been performed using a solid support. The efficient synthesis of the polyketide part on gram scale and the serine vinylogue is described. The use of chlorotrityl resin allowed the construction of two linear precursors corresponding to two different cyclization sites. This study describes a facile synthesis of analogues for future SAR studies of this potent antitumor compound.

  DOI：

  10.1021/jo900583j