(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49R)-49-ethoxy-5-(ethoxymethyl)-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48-tridecol

• ChemBase ID: 155606
• Molecular Formular: C46H78O35
• Molecular Mass: 1191.09052
• Monoisotopic Mass: 1190.4323642
• 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]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1O)O)CO)CO)CO)CO)CO)CO)OCC)O
• Canonical SMILES: CCOC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)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)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
• InChI: InChI=1S/C46H78O35/c1-3-66-11-18-38-31(65)39(67-4-2)46(74-18)81-37-17(10-52)73-44(30(64)24(37)58)79-35-15(8-50)71-42(28(62)22(35)56)77-33-13(6-48)69-40(26(60)20(33)54)75-32-12(5-47)68-41(25(59)19(32)53)76-34-14(7-49)70-43(27(61)21(34)55)78-36-16(9-51)72-45(80-38)29(63)23(36)57/h12-65H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
• InChIKey: XDJQMFWBAZXBON-VMRFEQBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49R)-49-ethoxy-5-(ethoxymethyl)-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48-tridecol
• IUPAC Traditional name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49R)-49-ethoxy-5-(ethoxymethyl)-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48-tridecol
• Synonyms: Heptakis(2,6-di-O-ethyl)-β-cyclodextrin; (2,6-Di-O-)ethyl-β-cyclodextrin

Database IDs

• MDL Number: MFCD03452918
• PubChem SID: 162249744
• PubChem CID: 71312168

CALCULATED PROPERTIES

• Acid pKa: 11.559245
• H Acceptors: 35
• H Donor: 19
• LogD (pH = 5.5): -10.395981
• LogD (pH = 7.4): -10.39601
• Log P: -10.395981
• Molar Refractivity: 245.8927 cm^3
• Polarizability: 104.02587 Å^3
• Polar Surface Area: 532.05 Å^2
• Rotatable Bonds: 11
• 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

• Empirical Formula (Hill Notation): C70H126O35

DETAILS

Sigma Aldrich - E3153

Application
(2,6-Di-O-)ethyl-β-cyclodextrin has been identified as a potential drug carrier for various water-soluble drugs including diltiazem and isosorbide dinitrate. 1