(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(2,3-dihydroxypropylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol | 1331739-93-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(2,3-dihydroxypropylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
• CAS: 1331739-93-5
• 化学式: C₇₂H₁₂₈O₄₈S₈
• 分子量: 2018.31
• InChiKey: JYVJIQRKZRILJG-IOGRPPGMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -16.9
• 重原子数：
  128
• 可旋转键数：
  40
• 环数：
  30.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  997
• 氢给体数：
  32
• 氢受体数：
  56

反应信息

• 作为产物：
  描述：

  1-硫代甘油 、 八-6-碘代-6-脱氧-Γ-环糊精 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 72.0h， 以85%的产率得到(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(2,3-dihydroxypropylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
  参考文献：
  名称：

  γ-环糊精衍生物增溶水中的多环芳烃

  摘要：

  从每6-碘-6-脱氧-γ-CD合成了一系列亲水的6-6-硫-6-脱氧-γ-环糊精（CD）。这些新的宿主能够以比天然CD高得多的程度溶解水溶液中的多环芳族客体。相溶性图根据水溶液中1：1和1：2 CD-客体配合物的关系大多是线性的。通过荧光光谱进一步研究了包合物的化学计量，该光谱揭示了1：2络合物典型的非常明显的斯托克斯位移。通过使用CD和客体的横截面积，通过客体二聚体形成的量子力学计算和对空间填充的考虑，进一步巩固了这一发现。计算出的二聚能与针对1：2配合物测得的结合自由能密切相关，

  DOI：

  10.1002/asia.201100217