[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecakis(acetyloxy)-10,15,20,25,30,35,40-heptakis[(acetyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl acetate

• ChemBase编号: 153621
• 分子式: C96H128O64
• 平均质量: 2306.00512
• 单一同位素质量: 2304.67613978
• SMILES: CC(=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]1OC(=O)C)OC(=O)C)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H]2O[C@@H]([C@H]([C@@H]1OC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]1O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O2)[C@H](OC(=O)C)[C@H]5OC(=O)C)COC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C)COC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)COC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)COC(=O)C
• InChI: InChI=1S/C96H128O64/c1-33(97)121-25-57-65-73(129-41(9)105)81(137-49(17)113)89(145-57)154-66-58(26-122-34(2)98)147-91(83(139-51(19)115)74(66)130-42(10)106)156-68-60(28-124-36(4)100)149-93(85(141-53(21)117)76(68)132-44(12)108)158-70-62(30-126-38(6)102)151-95(87(143-55(23)119)78(70)134-46(14)110)160-72-64(32-128-40(8)104)152-96(88(144-56(24)120)80(72)136-48(16)112)159-71-63(31-127-39(7)103)150-94(86(142-54(22)118)79(71)135-47(15)111)157-69-61(29-125-37(5)101)148-92(84(140-52(20)116)77(69)133-45(13)109)155-67-59(27-123-35(3)99)146-90(153-65)82(138-50(18)114)75(67)131-43(11)107/h57-96H,25-32H2,1-24H3/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1
• InChIKey: CWKRWLRDUDATJY-KQYVHXRASA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecakis(acetyloxy)-10,15,20,25,30,35,40-heptakis[(acetyloxy)methyl]-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,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1.2^3^3,^3^6]hexapentacontan-5-yl]methyl acetate
• IUPAC传统名: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecakis(acetyloxy)-10,15,20,25,30,35,40-heptakis[(acetyloxy)methyl]-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,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1.2^3^3,^3^6]hexapentacontan-5-yl]methyl acetate
• 别名: Octakis (2,3,6-tri-O-acetyl)-γ-cyclodextrin

登记号

• MDL号: MFCD03453624
• PubChem SID: 162247760
• PubChem CID: 71311704

理论计算性质

• 质子受体: 40
• 质子供体: 0
• LogD (pH = 5.5): -3.5796754
• LogD (pH = 7.4): -3.5796754
• Log P: -3.5796754
• 摩尔折射率: 478.9424 cm^3
• 极化性: 202.9951 Å^3
• 极化表面积: 778.88 Å^2
• 可自由旋转的化学键: 56
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: >98%
• Empirical Formula (Hill Notation): C96H128O64

详细说明

Sigma Aldrich - T2946

Application
For capillary electrophoresis