(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-42,44,46,48,50,52,54,56-octakis(pentyloxy)-5,10,15,20,25,30,35,40-octakis[(pentyloxy)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-41,43,45,47,49,51,53,55-octol

• ChemBase编号: 155699
• 分子式: C128H240O40
• 平均质量: 2419.2512
• 单一同位素质量: 2417.67459248
• SMILES: CCCCCOC[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)OCCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)OCCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)OCCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)OCCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)OCCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)OCCCCC)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1O)OCCCCC)COCCCCC)COCCCCC)COCCCCC)COCCCCC)COCCCCC)COCCCCC)COCCCCC)OCCCCC)O
• Canonical SMILES: CCCCCO[C@H]1[C@@H]2O[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](COCCCCC)[C@H]([C@@H]([C@H]1OCCCCC)O)O[C@H]1O[C@H](COCCCCC)[C@H]([C@@H]([C@H]1OCCCCC)O)O[C@H]1O[C@H](COCCCCC)[C@H]([C@@H]([C@H]1OCCCCC)O)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](O)[C@H]5OCCCCC)COCCCCC)[C@H](O)[C@H]4OCCCCC)COCCCCC)[C@H](O)[C@H]3OCCCCC)COCCCCC)[C@H](O)[C@H]1OCCCCC)COCCCCC)COCCCCC
• InChI: InChI=1S/C128H240O40/c1-17-33-49-65-137-81-89-105-97(129)113(145-73-57-41-25-9)121(153-89)162-106-90(82-138-66-50-34-18-2)155-123(115(98(106)130)147-75-59-43-27-11)164-108-92(84-140-68-52-36-20-4)157-125(117(100(108)132)149-77-61-45-29-13)166-110-94(86-142-70-54-38-22-6)159-127(119(102(110)134)151-79-63-47-31-15)168-112-96(88-144-72-56-40-24-8)160-128(120(104(112)136)152-80-64-48-32-16)167-111-95(87-143-71-55-39-23-7)158-126(118(103(111)135)150-78-62-46-30-14)165-109-93(85-141-69-53-37-21-5)156-124(116(101(109)133)148-76-60-44-28-12)163-107-91(83-139-67-51-35-19-3)154-122(161-105)114(99(107)131)146-74-58-42-26-10/h89-136H,17-88H2,1-16H3/t89-,90-,91-,92-,93-,94-,95-,96-,97+,98+,99+,100+,101+,102+,103+,104+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-/m1/s1
• InChIKey: FIGFUSWTQTYHTQ-YCWACCQZSA-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,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-42,44,46,48,50,52,54,56-octakis(pentyloxy)-5,10,15,20,25,30,35,40-octakis[(pentyloxy)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-41,43,45,47,49,51,53,55-octol
• IUPAC传统名: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-42,44,46,48,50,52,54,56-octakis(pentyloxy)-5,10,15,20,25,30,35,40-octakis[(pentyloxy)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-41,43,45,47,49,51,53,55-octol
• 别名: Octakis (2,6-di-O-pentyl)-γ-cyclodextrin

登记号

• MDL号: MFCD03453001
• PubChem SID: 162249837
• PubChem CID: 14619145

理论计算性质

• Acid pKa: 12.060047
• 质子受体: 40
• 质子供体: 8
• LogD (pH = 5.5): 24.418821
• LogD (pH = 7.4): 24.418812
• Log P: 24.418821
• 摩尔折射率: 630.9192 cm^3
• 极化性: 257.29794 Å^3
• 极化表面积: 457.2 Å^2
• 可自由旋转的化学键: 88
• 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: >95%
• Empirical Formula (Hill Notation): C128H240O40

详细说明

Sigma Aldrich - P8365

Application
For capillary electrophoresis