| 901767-96-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 901767-96-2
• 化学式: C₆₁H₆₁N₁₃O₁₉S₅
• 分子量: 1440.56
• InChiKey: BXILJAOJHOHTIT-MFZXXIRYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.37
• 重原子数：
  98.0
• 可旋转键数：
  9.0
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  438.75
• 氢给体数：
  10.0
• 氢受体数：
  31.0

反应信息

• 作为反应物：
  描述：

  、 二甘醇胺 在 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 4-二甲氨基吡啶 、 1-羟基苯并三唑 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
  参考文献：
  名称：

  Synthesis and antibacterial activity of nocathiacin I analogues

  摘要：

  Stereoselective reduction of dehydroalanine double bond in nocathiacin 1 afforded the primary amide 2. Enzymatic hydrolysis of the amide 2 provided the carboxylic acid 3, which upon coupling with a variety of amines furnished amides 4-32. Some of these semi-synthetic derivatives have retained very good antibacterial activity and have improved aqueous solubility. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.03.079
• 作为产物：
  描述：

  N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide 在 orange peel enzyme 、 水 作用下， 生成
  参考文献：
  名称：

  Synthesis and antibacterial activity of nocathiacin I analogues

  摘要：

  Stereoselective reduction of dehydroalanine double bond in nocathiacin 1 afforded the primary amide 2. Enzymatic hydrolysis of the amide 2 provided the carboxylic acid 3, which upon coupling with a variety of amines furnished amides 4-32. Some of these semi-synthetic derivatives have retained very good antibacterial activity and have improved aqueous solubility. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.03.079