5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}.2^{33,36}]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

• ChemBase编号: 105408
• 分子式: C48H80O40
• 平均质量: 1297.1248
• 单一同位素质量: 1296.42258736
• SMILES: OCC1OC2OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC1C(O)C2O
• Canonical SMILES: OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC6C(OC(OC1C(C2O)O)C(O)C6O)CO)C(O)C5O)CO)C(O)C4O)CO)C(C3O)O)CO
• InChI: InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2
• InChIKey: GDSRMADSINPKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}.2^{33,36}]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
• IUPAC传统名: 5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}.2^{33,36}]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
• 别名: Schardinger β-Dextrin; γ-CYCLODEXTRIN

登记号

• CAS号: 17465-86-0
• EC号: 241-482-4
• PubChem SID: 162093870
• PubChem CID: 86575

理论计算性质

• Acid pKa: 11.469594
• 质子受体: 40
• 质子供体: 24
• LogD (pH = 5.5): -14.166686
• LogD (pH = 7.4): -14.166722
• Log P: -14.166685
• 摩尔折射率: 259.3064 cm^3
• 极化性: 110.51563 Å^3
• 极化表面积: 633.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 257-265°C (decomposes)

安全信息

• 保存条件: Room Temperature (15-30°C)

详细说明

MP Biomedicals - 02190054

Crystalline
Reported to be useful as a fluorescent enhancer for chemical and clinical assays.

参考文献

• Hinze, W., Applications of cyclodextrins in chromatographic separations and purification methods: Separation and Purification Methods , 10(2) : 159-237 (1981).
• Fred, B.; Sherma, J., Chromatographic Science Series, Vol. 17: Thin Layer Chromatography: Techniques and Applications , 256, Marcel Decker, Inc.; New York, NY (1982).