(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,30,35-hexakis(hydroxymethyl)-25-[3-[4-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]phenoxy]propoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol | 1061303-07-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,30,35-hexakis(hydroxymethyl)-25-[3-[4-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]phenoxy]propoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• CAS: 1061303-07-8
• 化学式: C₆₁H₉₈O₄₃
• 分子量: 1519.42
• InChiKey: GBQOIKLJLLGGRM-MOOBTIKZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14.6
• 重原子数：
  104
• 可旋转键数：
  21
• 环数：
  23.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  661
• 氢给体数：
  24
• 氢受体数：
  43

反应信息

• 作为产物：
  描述：

  在 palladium dihydroxide 、 氢气 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以90%的产率得到(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,30,35-hexakis(hydroxymethyl)-25-[3-[4-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]phenoxy]propoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
  参考文献：
  名称：

  Design, synthesis and evaluation of d-galactose-β-cyclodextrin conjugates as drug-carrying molecules

  摘要：

  Several kinds of D-galactose-beta-cyclodextrin conjugates having a phenyl group in the spacers between the D-galactose and beta-cyclodextrin were designed and synthesized as drug-carrying molecules. Their evaluation as drug-carrying molecules was done by measuring the molecular interactions with the anticancer agent, doxorubicin, and with the D-galactose-binding peanut lectin using an SPR optical biosensor. The SPR analyses showed that these conjugates had remarkably high inclusion associations of 10(5) similar to 10(7) M-1 levels for the immobilized doxorubicin. Their association constants for immobilized peanut lectin were at the level of 10(4) similar to 10(5) M-1, as we expected. These conjugates will be useful drug-carrying models which can site-specifically carry doxorubicin to the cells containing D-galactose-binding lectin. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.08.076