(1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,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-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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]hexapentacontane

• ChemBase编号: 155701
• 分子式: C72H128O40
• 平均质量: 1633.76272
• 单一同位素质量: 1632.7981889
• SMILES: COC[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)OC)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@H](O[C@@H](O2)[C@@H]([C@H]1OC)OC)COC)COC)COC)COC)COC)COC)COC)OC)OC
• Canonical SMILES: COC[C@H]1O[C@H]2O[C@@H]3[C@@H](COC)O[C@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@H]([C@@H]([C@H]3OC)OC)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]6[C@H](O[C@@H](O[C@H]1[C@@H]([C@H]2OC)OC)[C@H](OC)[C@H]6OC)COC)[C@H](OC)[C@H]5OC)COC)[C@H](OC)[C@H]4OC)COC)[C@@H]([C@H]3OC)OC)COC
• InChI: InChI=1S/C72H128O40/c1-73-25-33-41-49(81-9)57(89-17)65(97-33)106-42-34(26-74-2)99-67(59(91-19)50(42)82-10)108-44-36(28-76-4)101-69(61(93-21)52(44)84-12)110-46-38(30-78-6)103-71(63(95-23)54(46)86-14)112-48-40(32-80-8)104-72(64(96-24)56(48)88-16)111-47-39(31-79-7)102-70(62(94-22)55(47)87-15)109-45-37(29-77-5)100-68(60(92-20)53(45)85-13)107-43-35(27-75-3)98-66(105-41)58(90-18)51(43)83-11/h33-72H,25-32H2,1-24H3/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,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: JOHZOQCMGQMKML-UCQHMBSKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,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-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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]hexapentacontane
• IUPAC传统名: (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,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-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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]hexapentacontane
• 别名: Octakis (2,3,6-tri-O-methyl)-γ-cyclodextrin

登记号

• MDL号: MFCD00210128
• PubChem SID: 162249839
• PubChem CID: 6518169

理论计算性质

• 质子受体: 40
• 质子供体: 0
• LogD (pH = 5.5): 1.268351
• LogD (pH = 7.4): 1.268351
• Log P: 1.268351
• 摩尔折射率: 373.3352 cm^3
• 极化性: 155.50092 Å^3
• 极化表面积: 369.2 Å^2
• 可自由旋转的化学键: 32
• 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: >97%
• Empirical Formula (Hill Notation): C72H128O40

详细说明

Sigma Aldrich - T3071

Application
For capillary electrophoresis