| 1315134-62-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1315134-62-3
• 化学式: C₅₁H₇₁NO₃₀
• 分子量: 1178.11
• InChiKey: TVJNPOGBSKKYDW-OSWKAYRBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -9.45
• 重原子数：
  82.0
• 可旋转键数：
  10.0
• 环数：
  24.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  483.77
• 氢给体数：
  18.0
• 氢受体数：
  30.0

反应信息

• 作为反应物：
  描述：

  以 甲醇 为溶剂， 生成 N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4-[(E)-2-phenylethenyl]benzamide
  参考文献：
  名称：

  Photoresponsive Formation of Pseudo[2]rotaxane with Cyclodextrin Derivatives

  摘要：

  The two isomers of 6-stilbene-amide-alpha-CD (6-StiNH-alpha-CD) exhibit different inclusion behaviors upon complexation with an alkyl chain bearing pyridinium end caps. Photoisomerization of the stilbene moiety of the CD derivative affects threading due to complexation between the axle and trans- or cis-6-StiNH-alpha-CD.

  DOI：

  10.1021/ol201575x
• 作为产物：
  描述：

  N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4-[(E)-2-phenylethenyl]benzamide 以 甲醇 为溶剂， 反应 24.0h， 以68%的产率得到
  参考文献：
  名称：

  Photoresponsive Formation of Pseudo[2]rotaxane with Cyclodextrin Derivatives

  摘要：

  The two isomers of 6-stilbene-amide-alpha-CD (6-StiNH-alpha-CD) exhibit different inclusion behaviors upon complexation with an alkyl chain bearing pyridinium end caps. Photoisomerization of the stilbene moiety of the CD derivative affects threading due to complexation between the axle and trans- or cis-6-StiNH-alpha-CD.

  DOI：

  10.1021/ol201575x