(1R,3R,4R,7R,9R,11S,12R,14R,16S,17R,19R,21R,22R,24R,26S,27R,29R,31S,32R,34R,35R,36R,37R,38R,39S,40R,41R,42R,43R,44R)-12,17,22,27,32-pentakis(hydroxymethyl)-39-phenylsulfanyl-2,5,8,10,13,15,18,20,23,25,28,30,33-tridecaoxaoctacyclo[29.2.2.211,14.216,19.221,24.226,29.14,9.03,7]tetratetracontane-34,35,36,37,38,40,41,42,43,44-decol

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1R,3R,4R,7R,9R,11S,12R,14R,16S,17R,19R,21R,22R,24R,26S,27R,29R,31S,32R,34R,35R,36R,37R,38R,39S,40R,41R,42R,43R,44R)-12,17,22,27,32-pentakis(hydroxymethyl)-39-phenylsulfanyl-2,5,8,10,13,15,18,20,23,25,28,30,33-tridecaoxaoctacyclo[29.2.2.211,14.216,19.221,24.226,29.14,9.03,7]tetratetracontane-34,35,36,37,38,40,41,42,43,44-decol
• 化学式: C₄₂H₆₂O₂₈S
• 分子量: 1047.0
• InChiKey: OLYBGORJQDGRIO-VVYCGKNLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -9
• 重原子数：
  71
• 可旋转键数：
  7
• 环数：
  24.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  449
• 氢给体数：
  15
• 氢受体数：
  29

反应信息

• 作为产物：
  描述：

  苯硫酚 、 2^A,3^A:3^D,6^D-Dianhydro-(2^AS)-α-cyclodextrin 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以80.7%的产率得到(1R,3R,4R,7R,9R,11S,12R,14R,16S,17R,19R,21R,22R,24R,26S,27R,29R,31S,32R,34R,35R,36R,37R,38R,39S,40R,41R,42R,43R,44R)-12,17,22,27,32-pentakis(hydroxymethyl)-39-phenylsulfanyl-2,5,8,10,13,15,18,20,23,25,28,30,33-tridecaoxaoctacyclo[29.2.2.211,14.216,19.221,24.226,29.14,9.03,7]tetratetracontane-34,35,36,37,38,40,41,42,43,44-decol
  参考文献：
  名称：

  A Complete Set of 2A,6X-Di-O-diactivated .alpha.-Cyclodextrins

  摘要：

  Each regioisomer of 2(A)-O-(1-naphthalenesulfonyl)-6(X)-O-(mesitylenesulfonyl)-alpha-cyclodextrins (X = A-F), which was prepared by the reaction of 2-0-(1-naphthalenesulfonyl)-alpha-cyclodextrin with mesitylenesulfonyl chloride in pyridine, was isolated and structurally determined.

  DOI：

  10.1021/jo00117a013

文献信息

• A Complete Set of 2A,6X-Di-O-diactivated .alpha.-Cyclodextrins
  作者：Kahee Fujita、Tsutomu Tahara、Kazuko Ohta、Yasuyoshi Nogami、Toshitaka Koga、Masatoshi Yamaguchi

  DOI：10.1021/jo00117a013

  日期：1995.6

  Each regioisomer of 2(A)-O-(1-naphthalenesulfonyl)-6(X)-O-(mesitylenesulfonyl)-alpha-cyclodextrins (X = A-F), which was prepared by the reaction of 2-0-(1-naphthalenesulfonyl)-alpha-cyclodextrin with mesitylenesulfonyl chloride in pyridine, was isolated and structurally determined.