(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol hydrate

• ChemBase编号: 146208
• 分子式: C42H72O36
• 平均质量: 1152.99948
• 单一同位素质量: 1152.38032862
• SMILES: C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1O)O)CO)CO)CO)CO)CO)CO)O)O)O.O
• Canonical SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO.O
• InChI: InChI=1S/C42H70O35.H2O/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;/h8-63H,1-7H2;1H2/t8-,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-,37-,38-,39-,40-,41-,42-;/m1./s1
• InChIKey: JNSAKCOAFBFODP-ZQOBQRRWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol hydrate
• IUPAC传统名: β-cyclodextrin hydrate
• 别名: Schardinger β-Dextrin 水合物; 环七淀粉; β-环糊精 水合物; β-Schardinger dextrin; beta-Cyclodextrin hydrate; Cycloheptaamylose; Schardinger β-Dextrin hydrate; β-Cyclodextrin hydrate

登记号

• CAS号: 68168-23-0
• EC号: 231-493-2
• MDL号: MFCD00150811
• PubChem SID: 162240407
• PubChem CID: 53486154

理论计算性质

• Acid pKa: 11.5122795
• 质子受体: 35
• 质子供体: 21
• LogD (pH = 5.5): -12.39585
• LogD (pH = 7.4): -12.395883
• Log P: -12.395849
• 摩尔折射率: 226.8931 cm^3
• 极化性: 96.70118 Å^3
• 极化表面积: 554.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >260 °C (dec.)(lit.)
• 比旋光度: [α]20/D +142±3°, c = 1% in H2O; [α]20/D +142°, c = 1 in H2O (Dry basis)

安全信息

• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (HPLC); 99%
• 级别: puriss.
• 干燥失重: 10-13% loss on drying
• Empirical Formula (Hill Notation): C42H70O35 · xH2O

详细说明

Sigma Aldrich - 856088

Application
形成包合物。与丹磺酰氯生成水溶性配合物（丹磺酰氯产品目录号 D143359）用于蛋白质的荧光标记。
包装
25, 100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 28707

Other Notes
环糊精为低分子量有机分子，可与不同化合物（客体）形成水溶性配合物1,2,3