(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-dodecamethoxy-5,10,15,20,25,30-hexakis(methoxymethyl)-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]dotetracontane

• ChemBase ID: 155710
• Molecular Formular: C54H96O30
• Molecular Mass: 1225.32204
• Monoisotopic Mass: 1224.59864167
• 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](O2)[C@@H]([C@H]1OC)OC)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](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]2OC)OC)[C@H](OC)[C@H]5OC)COC)[C@H](OC)[C@H]4OC)COC)[C@@H]([C@H]3OC)OC)COC
• InChI: InChI=1S/C54H96O30/c1-55-19-25-31-37(61-7)43(67-13)49(73-25)80-32-26(20-56-2)75-51(45(69-15)38(32)62-8)82-34-28(22-58-4)77-53(47(71-17)40(34)64-10)84-36-30(24-60-6)78-54(48(72-18)42(36)66-12)83-35-29(23-59-5)76-52(46(70-16)41(35)65-11)81-33-27(21-57-3)74-50(79-31)44(68-14)39(33)63-9/h25-54H,19-24H2,1-18H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1
• InChIKey: YEAQKJGWTCLKJJ-PIGKAOJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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-dodecamethoxy-5,10,15,20,25,30-hexakis(methoxymethyl)-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]dotetracontane
• IUPAC Traditional name: (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-dodecamethoxy-5,10,15,20,25,30-hexakis(methoxymethyl)-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]dotetracontane
• Synonyms: Hexakis (2,3,6-tri-O-methyl)-α-cyclodextrin

Database IDs

• MDL Number: MFCD03453023
• PubChem SID: 162249848
• PubChem CID: 10307464

CALCULATED PROPERTIES

• H Acceptors: 30
• H Donor: 0
• LogD (pH = 5.5): 0.9512632
• LogD (pH = 7.4): 0.9512632
• Log P: 0.9512632
• Molar Refractivity: 280.0014 cm^3
• Polarizability: 116.62569 Å^3
• Polar Surface Area: 276.9 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: >97%
• Empirical Formula (Hill Notation): C54H96O30

DETAILS

Sigma Aldrich - T3571

Application
For capillary electrophoresis