(R)-4-((S)-2-{(S)-2-[(4aR,6S,7R,8R,8aS)-6-Benzyloxy-7-(3-hydroxy-2-tetradecyl-octadecanoylamino)-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-8-yloxy]-propionylamino}-propionylamino)-4-carbamoyl-butyric acid benzyl ester | 81639-27-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物
• 英文名称: (R)-4-((S)-2-{(S)-2-[(4aR,6S,7R,8R,8aS)-6-Benzyloxy-7-(3-hydroxy-2-tetradecyl-octadecanoylamino)-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-8-yloxy]-propionylamino}-propionylamino)-4-carbamoyl-butyric acid benzyl ester
• CAS: 81639-27-2
• 化学式: C₆₆H₁₀₈N₄O₁₂
• 分子量: 1149.6
• InChiKey: SAKICPNTFMQHGA-ASGLFDGQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.89
• 重原子数：
  82.0
• 可旋转键数：
  45.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  223.07
• 氢给体数：
  5.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  (R)-4-((S)-2-{(S)-2-[(4aR,6S,7R,8R,8aS)-6-Benzyloxy-7-(3-hydroxy-2-tetradecyl-octadecanoylamino)-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-8-yloxy]-propionylamino}-propionylamino)-4-carbamoyl-butyric acid benzyl ester 在 palladium on activated charcoal 氢气 、 溶剂黄146 作用下， 生成 (R)-4-Carbamoyl-4-((S)-2-{(S)-2-[(3R,4R,5S,6R)-2,5-dihydroxy-6-hydroxymethyl-3-(3-hydroxy-2-tetradecyl-octadecanoylamino)-tetrahydro-pyran-4-yloxy]-propionylamino}-propionylamino)-butyric acid
  参考文献：
  名称：

  Synthesis and immunoadjuvant activities of novel N-acylmuramoyl dipeptides related to the lipid A constituent of the bacterial lipopolysaccharide

  摘要：

  DOI：

  10.1016/s0008-6215(00)85936-4
• 作为产物：
  描述：

  (S)-2-[(4aR,6S,7R,8R,8aS)-6-Benzyloxy-7-(3-hydroxy-2-tetradecyl-octadecanoylamino)-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-8-yloxy]-propionic acid methyl ester 在 氢氧化钾 、 N-羟基丁二酰亚胺 、 N,N'-二环己基碳二亚胺 作用下， 以 1,4-二氧六环 为溶剂， 生成 (R)-4-((S)-2-{(S)-2-[(4aR,6S,7R,8R,8aS)-6-Benzyloxy-7-(3-hydroxy-2-tetradecyl-octadecanoylamino)-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-8-yloxy]-propionylamino}-propionylamino)-4-carbamoyl-butyric acid benzyl ester
  参考文献：
  名称：

  Synthesis and immunoadjuvant activities of novel N-acylmuramoyl dipeptides related to the lipid A constituent of the bacterial lipopolysaccharide

  摘要：

  DOI：

  10.1016/s0008-6215(00)85936-4