(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaethoxy-5,10,15,20,25,30,35-heptakis(ethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane

• ChemBase ID: 155709
• Molecular Formular: C84H154O35
• Molecular Mass: 1724.10056
• Monoisotopic Mass: 1723.02706663
• SMILES: CCOC[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]1OCC)OCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCC)OCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCC)OCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCC)OCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCC)OCC)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1OCC)OCC)COCC)COCC)COCC)COCC)COCC)COCC)OCC)OCC
• Canonical SMILES: CCOC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COCC)O[C@@H]([C@@H]([C@H]3OCC)OCC)O[C@@H]3[C@@H](COCC)O[C@@H]([C@@H]([C@H]3OCC)OCC)O[C@@H]3[C@@H](COCC)O[C@@H]([C@@H]([C@H]3OCC)OCC)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]2OCC)OCC)[C@H](OCC)[C@H]5OCC)COCC)[C@H](OCC)[C@H]4OCC)COCC)[C@H](OCC)[C@H]3OCC)COCC
• InChI: InChI=1S/C84H154O35/c1-22-85-43-50-57-64(92-29-8)71(99-36-15)78(106-50)114-58-51(44-86-23-2)108-80(73(101-38-17)65(58)93-30-9)116-60-53(46-88-25-4)110-82(75(103-40-19)67(60)95-32-11)118-62-55(48-90-27-6)112-84(77(105-42-21)69(62)97-34-13)119-63-56(49-91-28-7)111-83(76(104-41-20)70(63)98-35-14)117-61-54(47-89-26-5)109-81(74(102-39-18)68(61)96-33-12)115-59-52(45-87-24-3)107-79(113-57)72(100-37-16)66(59)94-31-10/h50-84H,22-49H2,1-21H3/t50-,51-,52-,53-,54-,55-,56-,57-,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-/m1/s1
• InChIKey: OIXDATQKMIKIRF-XEHVGNMASA-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,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaethoxy-5,10,15,20,25,30,35-heptakis(ethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^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]nonatetracontane
• IUPAC Traditional name: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaethoxy-5,10,15,20,25,30,35-heptakis(ethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^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]nonatetracontane
• Synonyms: Heptakis(2,3,6-tri-O-ethyl)-β-cyclodextrin; 2,3,6-Tri-O-ethyl-β-cyclodextrin; Heptakis-(2,3,6-tri-O-ethyl)-β-cyclodextrin; 2,3,6-三-O-乙基-β-环糊精; 七(2,3,6-三-O-乙基)-β-环糊精

Database IDs

• CAS Number: 111689-01-1
• MDL Number: MFCD03095440
• Beilstein Number: 5489554
• PubChem SID: 162249847; 24900131; 24889221
• PubChem CID: 183342

CALCULATED PROPERTIES

• H Acceptors: 35
• H Donor: 0
• LogD (pH = 5.5): 8.602774
• LogD (pH = 7.4): 8.602774
• Log P: 8.602774
• Molar Refractivity: 426.3889 cm^3
• Polarizability: 174.35245 Å^3
• Polar Surface Area: 323.05 Å^2
• Rotatable Bonds: 49
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble; DMSO: soluble; methanol: soluble
• Melting Point: 74-76 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >97%; ≥95% (TLC)
• Grade: for GC
• Extent of Labeling: 21 substitution (ethyl groups)
• Empirical Formula (Hill Notation): C84H154O35

DETAILS

Sigma Aldrich - T3321

Application
For capillary electrophoresis

Sigma Aldrich - 89452

Other Notes
Stationary phase for the GC separation of enantiomers1,2