((2S,3R,4S,5R,6R)-5-acetoxy-6-((17-azido-3,6,9,12,15-pentaoxaheptadecyl)oxy)-4-ethoxy-3-(((3aS,4R,6S,7R,7aS)-7-ethoxy-4-(ethoxymethyl)-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl acetate | 209802-73-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ((2S,3R,4S,5R,6R)-5-acetoxy-6-((17-azido-3,6,9,12,15-pentaoxaheptadecyl)oxy)-4-ethoxy-3-(((3aS,4R,6S,7R,7aS)-7-ethoxy-4-(ethoxymethyl)-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl acetate
• CAS: 209802-73-3
• 化学式: C₃₇H₆₅N₃O₁₈
• 分子量: 839.932
• InChiKey: BSRZTURFKCTOJS-HDOQQDLSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.09
• 重原子数：
  58.0
• 可旋转键数：
  31.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.95
• 拓扑面积：
  230.58
• 氢给体数：
  0.0
• 氢受体数：
  19.0

反应信息

• 作为反应物：
  描述：

  ((2S,3R,4S,5R,6R)-5-acetoxy-6-((17-azido-3,6,9,12,15-pentaoxaheptadecyl)oxy)-4-ethoxy-3-(((3aS,4R,6S,7R,7aS)-7-ethoxy-4-(ethoxymethyl)-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl acetate 在 溶剂黄146 作用下， 反应 2.0h， 以94%的产率得到Acetic acid (2R,3R,4S,5R,6S)-6-acetoxymethyl-2-{2-[2-(2-{2-[2-(2-azido-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-4-ethoxy-5-((2S,3R,4S,5R,6R)-3-ethoxy-6-ethoxymethyl-4,5-dihydroxy-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-3-yl ester
  参考文献：
  名称：

  In vitro evaluation of synthetic heparin-like conjugates comprising different thrombin binding domains

  摘要：

  The syntheses of several heparin-like glycoconjugates (i.e., 16a-f) containing identical AT III binding domains (ABD) and spacers but different thrombin binding domains (TBDs) are described.(1) Biological activities of conjugates 16a-f indicate that the thrombin inhibitory activity is mainly determined by the charge density of the TBD moiety. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00196-6
• 作为产物：
  描述：

  Acetic acid (3R,4S,5R,6S)-5-((2S,3R,4S,5S,6R)-4,5-diacetoxy-3-ethoxy-6-ethoxymethyl-tetrahydro-pyran-2-yloxy)-4-ethoxy-2-ethylsulfanyl-6-hydroxymethyl-tetrahydro-pyran-3-yl ester 在 吡啶 、 甲醇 、 N-碘代丁二酰亚胺 、 三氟甲磺酸 、 potassium tert-butylate 、 对甲苯磺酸 作用下， 以 1,4-二氧六环 、 甲苯 为溶剂， 反应 21.0h， 生成 ((2S,3R,4S,5R,6R)-5-acetoxy-6-((17-azido-3,6,9,12,15-pentaoxaheptadecyl)oxy)-4-ethoxy-3-(((3aS,4R,6S,7R,7aS)-7-ethoxy-4-(ethoxymethyl)-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl acetate
  参考文献：
  名称：

  In vitro evaluation of synthetic heparin-like conjugates comprising different thrombin binding domains

  摘要：

  The syntheses of several heparin-like glycoconjugates (i.e., 16a-f) containing identical AT III binding domains (ABD) and spacers but different thrombin binding domains (TBDs) are described.(1) Biological activities of conjugates 16a-f indicate that the thrombin inhibitory activity is mainly determined by the charge density of the TBD moiety. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00196-6