[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(acetyloxy)-10,15,20,25,30-pentakis[(acetyloxy)methyl]-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]dotetracontan-5-yl]methyl acetate

• ChemBase编号: 153624
• 分子式: C72H96O48
• 平均质量: 1729.50384
• 单一同位素质量: 1728.50710483
• 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](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)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]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O2)[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/C72H96O48/c1-25(73)91-19-43-49-55(97-31(7)79)61(103-37(13)85)67(109-43)116-50-44(20-92-26(2)74)111-69(63(105-39(15)87)56(50)98-32(8)80)118-52-46(22-94-28(4)76)113-71(65(107-41(17)89)58(52)100-34(10)82)120-54-48(24-96-30(6)78)114-72(66(108-42(18)90)60(54)102-36(12)84)119-53-47(23-95-29(5)77)112-70(64(106-40(16)88)59(53)101-35(11)83)117-51-45(21-93-27(3)75)110-68(115-49)62(104-38(14)86)57(51)99-33(9)81/h43-72H,19-24H2,1-18H3/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1
• InChIKey: WPCDNMKUJVKODC-WLPBKHADSA-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,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(acetyloxy)-10,15,20,25,30-pentakis[(acetyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6]dotetracontan-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,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(acetyloxy)-10,15,20,25,30-pentakis[(acetyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6]dotetracontan-5-yl]methyl acetate
• 别名: Hexakis (2,3,6-tri-O-acetyl)-α-cyclodextrin

登记号

• MDL号: MFCD03453025
• PubChem SID: 162247763
• PubChem CID: 10307826

理论计算性质

• 质子受体: 30
• 质子供体: 0
• LogD (pH = 5.5): -2.6847565
• LogD (pH = 7.4): -2.6847565
• Log P: -2.6847565
• 摩尔折射率: 359.2068 cm^3
• 极化性: 152.24632 Å^3
• 极化表面积: 584.16 Å^2
• 可自由旋转的化学键: 42
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: >98%
• Empirical Formula (Hill Notation): C72H96O48

详细说明

Sigma Aldrich - T3696

Application
For capillary electrophoresis, chiral selector