131105-41-4 (HEXAKIS-6-碘-6-脱氧-Α-环糊精,HEXAKIS-6-IODO-6-DEOXY-ALPHA-CYCLODEXTRIN)

CAS号:
131105-41-4
中文名称:
HEXAKIS-6-碘-6-脱氧-Α-环糊精
英文名称:
HEXAKIS-6-IODO-6-DEOXY-ALPHA-CYCLODEXTRIN
分子式:
C36H54I6O24
分子量:
1632.231g/mol

HEXAKIS-6-碘-6-脱氧-Α-环糊精(131105-41-4)名称与标识符

名称

中文别名:
HEXAKIS-6-碘-6-脱氧-Α-环糊精;六-6-碘-6-脱氧-α-环糊精;五氧化二锑溶胶;六(6-碘-6-去氧)阿尔法环糊精;六-(6-脱氧-6-碘)-alpha-环糊精;六-(6-碘-6-去氧)-Α-环糊精;舒更葡糖杂质88;六(6-碘-6-脱氧)-Α-环糊精;
英文别名:
a-Cyclodextrin,6A,6B,6C,6D,6E,6F-hexadeoxy-6A,6B,6C,6D,6E,6F-hexaiodo-;hexakis-(6-deoxy-6-iodo)-α-cyclodextrin;HEXAKIS-6-IODO-6-DEOXY-ALPHA-CYCLODEXTRIN;Hexakis-6-iodo-6-deoxy-α-cyclodextrin;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]dotetracontane,a-cyclodextrin deriv.;6-Deoxy-6-iodo-a-cyclodextrin;Hexakis-(6-deoxy-6-iodo)-alpha-cyclodextrin;α-Cyclodextrin,6A,6B,6C,6D,6E,6F-hexadeoxy-6A,6B,6C,6D,6E,6F-hexaiodo;Hexakis(6-Iodo-6-Deoxy)-;A-Cyclodextrin;1-O,4-[(6-Iodo-4,6-dideoxy-alpha-D-glucopyranose-4,1-O-diyl)(6-iodo-4,6-dideoxy-alpha-D-glucopyranose-4,1-O-diyl)(6-iodo-4,6-dideoxy-alpha-D-glucopyranose-4,1-O-diyl)(6-iodo-4,6-dideoxy-alpha-D-glucopyranose-4,1-O-diyl)(6-iodo-4,6-dideoxy-alpha-D-glucopyranose-4,1-O-diyl)]-6-iodo-4,6-dideoxy-alpha-D-glucopyranose;CID 102141717;Hexakis-(6-iodo-6-deoxy)-α-cyclodextrin;Sugammadex Impurity 88;(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(iodomethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2(3),?.2?,(1)(1).2(1)(3),(1)?.2(1)?,(2)(1).2(2)(3),(2)?]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol;Hexakis(6-Iodo-6-Deoxy)-alpha-Cyclodextrin;131105-41-4;(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(iodomethyl)-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]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol;F72429;

标识符

InChIKey:
IULWFJRVJSIAHC-RWMJIURBSA-N
Inchi:
1S/C36H54I6O24/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-36,43-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
SMILES:
IC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H](CI)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CI)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CI)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CI)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CI)O[C@@H]([C@@H]([C@H]1O)O)O2)O)O

HEXAKIS-6-碘-6-脱氧-Α-环糊精(131105-41-4)物化性质

实验特性

  • LogP : -4.39860
  • PSA : 353.52000
  • 沸点 : 1411.2±60.0 °C(Predicted)
  • 熔点 : 223-227 °C
  • 溶解度 : Very 微溶 (0.16 g/L) (25 ºC),
  • 颜色与性状 : 无可用
  • 溶解性 : 无可用
  • 酸度系数(pKa) : 11.69±0.70(Predicted)
  • 密度 : 2.245±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 1631.727
  • 氢键供体数量 : 12
  • 氢键受体数量 : 24
  • 可旋转化学键数量 : 6
  • 同位素质量 : 1631.727
  • 重原子数量 : 66
  • 复杂度 : 1270
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 30
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -2.1
  • 拓扑分子极性表面积 : 354

HEXAKIS-6-碘-6-脱氧-Α-环糊精(131105-41-4)安全信息

HEXAKIS-6-碘-6-脱氧-Α-环糊精(131105-41-4)国际标准相关数据

EINECS:
1312995-182-4

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