Acetic acid (3R,4S,5R,6S)-6-acetoxymethyl-4-ethoxy-5-((3aS,4R,6S,7R,7aS)-7-ethoxy-4-ethoxymethyl-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yloxy)-2-ethylsulfanyl-tetrahydro-pyran-3-yl ester | 209802-72-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Acetic acid (3R,4S,5R,6S)-6-acetoxymethyl-4-ethoxy-5-((3aS,4R,6S,7R,7aS)-7-ethoxy-4-ethoxymethyl-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yloxy)-2-ethylsulfanyl-tetrahydro-pyran-3-yl ester
• CAS: 209802-72-2
• 化学式: C₂₇H₄₆O₁₂S
• 分子量: 594.721
• InChiKey: JHTLWGBEQCHEQD-XXVSJWOGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.44
• 重原子数：
  40.0
• 可旋转键数：
  14.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  126.44
• 氢给体数：
  0.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  Acetic acid (3R,4S,5R,6S)-6-acetoxymethyl-4-ethoxy-5-((3aS,4R,6S,7R,7aS)-7-ethoxy-4-ethoxymethyl-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yloxy)-2-ethylsulfanyl-tetrahydro-pyran-3-yl ester 在 N-碘代丁二酰亚胺 、 三氟甲磺酸 、 溶剂黄146 作用下， 以 甲苯 为溶剂， 反应 2.0h， 生成 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 (1S,2R,3S,4R)-2-((2S,3R,4S,5S,6R)-4,5-diacetoxy-3-ethoxy-6-ethoxymethyl-tetrahydro-pyran-2-yloxy)-3-ethoxy-6,8-dioxa-bicyclo[3.2.1]oct-4-yl ester 在 吡啶 、 甲醇 、 三氟化硼乙醚 、 potassium tert-butylate 、 乙酸酐 、 对甲苯磺酸 、 溶剂黄146 、 三氟乙酸 作用下， 以 1,4-二氧六环 、 甲苯 为溶剂， 反应 37.5h， 生成 Acetic acid (3R,4S,5R,6S)-6-acetoxymethyl-4-ethoxy-5-((3aS,4R,6S,7R,7aS)-7-ethoxy-4-ethoxymethyl-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yloxy)-2-ethylsulfanyl-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