(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-2,2-bis[[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]methyl]propyl]hexanamide | 1380329-35-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-2,2-bis[[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]methyl]propyl]hexanamide
• CAS: 1380329-35-0
• 化学式: C₂₉H₅₆N₄O₂₄
• 分子量: 844.776
• InChiKey: ZPNFYBJZTZCENT-UOLDSAPJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -15
• 重原子数：
  57
• 可旋转键数：
  28
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  521
• 氢给体数：
  24
• 氢受体数：
  24

反应信息

• 作为产物：
  描述：

  季戊四胺 、 葡萄糖酸内酯 以 甲醇 为溶剂， 反应 12.0h， 以60%的产率得到(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-2,2-bis[[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]methyl]propyl]hexanamide
  参考文献：
  名称：

  Synthesis and evaluation of d-gluconamides as green mineral scales

  摘要：

  A series of 13 D-gluconamides were synthesized in moderate to good yields and evaluated as green scale inhibitors. The crystal structures of two compounds were determined by X-ray crystallography. The compounds 6c and 6d showed a reasonable inhibition of BaSO4 precipitation from aqueous solution (47% and 51%, respectively) that indicated the potential for these derivatives of delta-gluconolactone. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.carres.2012.01.027