(1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24S,25R,27R,29S,30R,32R,34S,35R,37R,39S,40R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R)-20,25,30,35,40-pentakis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,28,31,33,36,38,41-hexadecaoxadecacyclo[37.2.2.219,22.224,27.229,32.234,37.14,9.112,17.03,7.011,15]tripentacontane-42,43,44,45,46,47,48,49,50,51,52,53-dodecol | 104867-21-2

• 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,11R,12R,15R,17R,19S,20R,22R,24S,25R,27R,29S,30R,32R,34S,35R,37R,39S,40R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R)-20,25,30,35,40-pentakis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,28,31,33,36,38,41-hexadecaoxadecacyclo[37.2.2.219,22.224,27.229,32.234,37.14,9.112,17.03,7.011,15]tripentacontane-42,43,44,45,46,47,48,49,50,51,52,53-dodecol
• CAS: 104867-21-2
• 化学式: C₄₂H₆₆O₃₃
• 分子量: 1098.97
• InChiKey: BNJOJGRTCNSMBJ-FOUAGVGXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.14
• 重原子数：
  75.0
• 可旋转键数：
  5.0
• 环数：
  23.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  491.59
• 氢给体数：
  17.0
• 氢受体数：
  33.0

反应信息

• 作为产物：
  描述：

  6A,6B-dideoxy-6A,6B-bis(tosyloxy)-β-cyclodextrin 在 sodium hydroxide 作用下， 生成 (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24S,25R,27R,29S,30R,32R,34S,35R,37R,39S,40R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R)-20,25,30,35,40-pentakis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,28,31,33,36,38,41-hexadecaoxadecacyclo[37.2.2.219,22.224,27.229,32.234,37.14,9.112,17.03,7.011,15]tripentacontane-42,43,44,45,46,47,48,49,50,51,52,53-dodecol
  参考文献：
  名称：

  Regiochemical Correlation between 6-O-Sulfonylated Cyclodextrins and 3-O-Sulfonylated Cyclodextrins via 3,6-Anhydrocyclodextrins

  摘要：

  由 3-O-磺酰环糊精制得的 (3R)-2,3-脱氢环糊精经水碱处理后得到 3,6-脱氢环糊精，而 3,6-脱氢环糊精是由 6-O-磺酰环糊精与水碱反应制得的。根据 6-O-二磺酸盐的区域化学性质，这种区域化学相关性适用于 3-O-二磺酰基环糊精的区域异构体测定。

  DOI：

  10.1246/cl.1988.705

文献信息

• Specific preparation and structure determination of 3A,3C,3E-tri-O-sulfonyl-.beta.-cyclodextrin
  作者：Kahee Fujita、Tsutomu Tahara、Hatsuo Yamamura、Taiji Imoto、Toshitaka Koga、Toshihiro Fujioka、Kunihide Mihashi

  DOI：10.1021/jo00290a016

  日期：1990.2
• FUJITA, KAHEE;TAHARA, TSUTOMU;YAMAMURA, HATSUO;IMOTO, TAIJI;KOGA, TOSHITA+, J. ORG. CHEM., 55,(1990) N, C. 877-880
  作者：FUJITA, KAHEE、TAHARA, TSUTOMU、YAMAMURA, HATSUO、IMOTO, TAIJI、KOGA, TOSHITA+

  DOI：——

  日期：——
• FUJITA, KAHEE;TAHARA, TSUTOMU;EGASHIRA, YOSHIMITSU;YAMAMURA, HATSUO;IMOTO+, CHEM. LETT.,(1988) N 4, 705-708
  作者：FUJITA, KAHEE、TAHARA, TSUTOMU、EGASHIRA, YOSHIMITSU、YAMAMURA, HATSUO、IMOTO+

  DOI：——

  日期：——