4-[[6-[[(2R,5S,8R,14S,17S,20S,21S,22S,24E)-2-[(2S)-butan-2-yl]-7,10,16,17,21,25-hexamethyl-8-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-20-[(E)-pent-2-en-2-yl]-5,14-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxy]-6-oxohexyl]amino]-4-oxobutanoic acid | 1058711-58-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: 4-[[6-[[(2R,5S,8R,14S,17S,20S,21S,22S,24E)-2-[(2S)-butan-2-yl]-7,10,16,17,21,25-hexamethyl-8-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-20-[(E)-pent-2-en-2-yl]-5,14-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxy]-6-oxohexyl]amino]-4-oxobutanoic acid
• CAS: 1058711-58-2
• 化学式: C₅₄H₉₀N₆O₁₄
• 分子量: 1047.34
• InChiKey: KMKFFEDSCPNRFH-PKVVPKJOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.3
• 重原子数：
  74
• 可旋转键数：
  19
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  264
• 氢给体数：
  4
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  丁二酸酐 、 以 二氯甲烷 为溶剂， 生成 4-[[6-[[(2R,5S,8R,14S,17S,20S,21S,22S,24E)-2-[(2S)-butan-2-yl]-7,10,16,17,21,25-hexamethyl-8-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-20-[(E)-pent-2-en-2-yl]-5,14-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl]oxy]-6-oxohexyl]amino]-4-oxobutanoic acid
  参考文献：
  名称：

  Synthesis and cytotoxicity of aurilide analogs

  摘要：

  The artificial analogs of aurilide (1), a potent cytotoxic cyclodepsipeptide of marine origin, were synthesized, and the structure-activity relationships were investigated. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.035

文献信息

• Synthesis and cytotoxicity of aurilide analogs
  作者：Kiyotake Suenaga、Shuri Kajiwara、Satomi Kuribayashi、Tomohisa Handa、Hideo Kigoshi

  DOI：10.1016/j.bmcl.2008.06.035

  日期：2008.7

  The artificial analogs of aurilide (1), a potent cytotoxic cyclodepsipeptide of marine origin, were synthesized, and the structure-activity relationships were investigated. (C) 2008 Elsevier Ltd. All rights reserved.