1-(2-hydroxypropyl) 4-[(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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl butanedioate

• ChemBase编号: 155700
• 分子式: C49H80O39
• 平均质量: 1293.1361
• 单一同位素质量: 1292.42767274
• SMILES: CC(COC(=O)CCC(=O)OC[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
• 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)COC(=O)CCC(=O)OCC(O)C)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
• InChI: InChI=1S/C49H80O39/c1-12(56)10-73-20(57)2-3-21(58)74-11-19-42-28(65)35(72)49(81-19)87-41-18(9-55)79-47(33(70)26(41)63)85-39-16(7-53)77-45(31(68)24(39)61)83-37-14(5-51)75-43(29(66)22(37)59)82-36-13(4-50)76-44(30(67)23(36)60)84-38-15(6-52)78-46(32(69)25(38)62)86-40-17(8-54)80-48(88-42)34(71)27(40)64/h12-19,22-56,59-72H,2-11H2,1H3/t12?,13-,14-,15-,16-,17-,18-,19-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1
• InChIKey: NZISIYMMNZXGEE-HBRHPUQTSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxypropyl) 4-[(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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl butanedioate
• IUPAC传统名: 1-(2-hydroxypropyl) 4-[(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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl butanedioate
• 别名: Succinyl-(2-hydroxypropyl)-β-cyclodextrin

登记号

• MDL号: MFCD03453007
• PubChem SID: 162249838
• PubChem CID: 71312206

理论计算性质

• Acid pKa: 11.512278
• 质子受体: 37
• 质子供体: 21
• LogD (pH = 5.5): -12.257495
• LogD (pH = 7.4): -12.257527
• Log P: -12.257494
• 摩尔折射率: 262.4181 cm^3
• 极化性: 111.23049 Å^3
• 极化表面积: 606.65 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: >95%
• Empirical Formula (Hill Notation): C70H110O51

详细说明

Sigma Aldrich - S0565

Application
For capillary electrophoresis