(1R,3R,5R,6R,7S,11R,12R,14R,15R,17R,19R,20R,22R,24R,25R,27R,29R,30R,32R,34R,35R,37R,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,52R)-40,41,42,43,44,45,46,47,48,49,50,52-dodecamethoxy-5,14,19,24,29,34,39-heptakis(methoxymethyl)-9-phenyl-2,4,8,10,13,16,18,21,23,26,28,31,33,36,38,51-hexadecaoxanonacyclo[35.2.2.217,20.222,25.227,30.232,35.13,7.16,12.111,15]dopentacontane | 330205-36-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1R,3R,5R,6R,7S,11R,12R,14R,15R,17R,19R,20R,22R,24R,25R,27R,29R,30R,32R,34R,35R,37R,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,52R)-40,41,42,43,44,45,46,47,48,49,50,52-dodecamethoxy-5,14,19,24,29,34,39-heptakis(methoxymethyl)-9-phenyl-2,4,8,10,13,16,18,21,23,26,28,31,33,36,38,51-hexadecaoxanonacyclo[35.2.2.217,20.222,25.227,30.232,35.13,7.16,12.111,15]dopentacontane
• CAS: 330205-36-2
• 化学式: C₆₈H₁₁₂O₃₅
• 分子量: 1489.62
• InChiKey: WUUIKFCTAPSNLD-LEJGGHRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.3
• 重原子数：
  103
• 可旋转键数：
  27
• 环数：
  25.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  323
• 氢给体数：
  0
• 氢受体数：
  35

反应信息

• 作为反应物：
  描述：

  (1R,3R,5R,6R,7S,11R,12R,14R,15R,17R,19R,20R,22R,24R,25R,27R,29R,30R,32R,34R,35R,37R,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,52R)-40,41,42,43,44,45,46,47,48,49,50,52-dodecamethoxy-5,14,19,24,29,34,39-heptakis(methoxymethyl)-9-phenyl-2,4,8,10,13,16,18,21,23,26,28,31,33,36,38,51-hexadecaoxanonacyclo[35.2.2.217,20.222,25.227,30.232,35.13,7.16,12.111,15]dopentacontane 在 lithium aluminium tetrahydride 、 三氯化铝 作用下， 以 四氢呋喃 为溶剂， 生成 (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,39,40,41,42,43,44,45,46,47,48,49-dodecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-38-phenylmethoxy-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]nonatetracontan-37-ol
  参考文献：
  名称：

  Regioselective synthesis of methylated β-cyclodextrins leaving hydroxy groups

  摘要：

  A series of methylated beta -cyclodextrins (CDs) regioselectively leaving one or two hydroxy groups were prepared, and fluorescence spectroscopic measurements showed that they have unique binding characteristics against 2-p-toluidinylnaphthalene-6-sulfonate as a guest molecule in aqueous solution. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)02276-0
• 作为产物：
  描述：

  3¹,2²-O-benzylidene-6¹,6²,6³,6⁴,6⁵,6⁶,6⁷-hepta-O-pivaloylcyclomaltoheptaose 、 碘甲烷 在 sodium methylate 、 sodium hydride 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 以89%的产率得到(1R,3R,5R,6R,7S,11R,12R,14R,15R,17R,19R,20R,22R,24R,25R,27R,29R,30R,32R,34R,35R,37R,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,52R)-40,41,42,43,44,45,46,47,48,49,50,52-dodecamethoxy-5,14,19,24,29,34,39-heptakis(methoxymethyl)-9-phenyl-2,4,8,10,13,16,18,21,23,26,28,31,33,36,38,51-hexadecaoxanonacyclo[35.2.2.217,20.222,25.227,30.232,35.13,7.16,12.111,15]dopentacontane
  参考文献：
  名称：

  Regioselective synthesis of methylated β-cyclodextrins leaving hydroxy groups

  摘要：

  A series of methylated beta -cyclodextrins (CDs) regioselectively leaving one or two hydroxy groups were prepared, and fluorescence spectroscopic measurements showed that they have unique binding characteristics against 2-p-toluidinylnaphthalene-6-sulfonate as a guest molecule in aqueous solution. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)02276-0

文献信息

• Regioselective synthesis of methylated β-cyclodextrins leaving hydroxy groups
  作者：Koji Matsuoka、Yoko Shiraishi、Daiyo Terunuma、Hiroyoshi Kuzuhara

  DOI：10.1016/s0040-4039(00)02276-0

  日期：2001.2

  A series of methylated beta -cyclodextrins (CDs) regioselectively leaving one or two hydroxy groups were prepared, and fluorescence spectroscopic measurements showed that they have unique binding characteristics against 2-p-toluidinylnaphthalene-6-sulfonate as a guest molecule in aqueous solution. (C) 2001 Elsevier Science Ltd. All rights reserved.