37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,38,40,42,44,46,48-heptol

• ChemBase ID: 104822
• Molecular Formular: C56H98O35
• Molecular Mass: 1331.35632
• Monoisotopic Mass: 1330.58886484
• SMILES: COCC1OC2OC3C(O)C(OC)C(OC3COC)OC3C(O)C(OC)C(OC3COC)OC3C(O)C(OC)C(OC3COC)OC3C(O)C(OC)C(OC3COC)OC3C(O)C(OC)C(OC3COC)OC3C(O)C(OC)C(OC3COC)OC1C(O)C2OC
• Canonical SMILES: COCC1OC2OC3C(COC)OC(C(C3O)OC)OC3C(COC)OC(C(C3O)OC)OC3C(COC)OC(C(C3O)OC)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2OC)O)C(OC)C5O)COC)C(OC)C4O)COC)C(OC)C3O)COC
• InChI: InChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/h22-63H,15-21H2,1-14H3
• InChIKey: QGKBSGBYSPTPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,38,40,42,44,46,48-heptol
• IUPAC Traditional name: 37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,38,40,42,44,46,48-heptol
• Synonyms: Dimethyl β-cyclodextrin; HEPTAKIS(2,6-DI-O-METHYL)-β-CYCLODEXTRIN

Database IDs

• CAS Number: 51166-71-3
• PubChem SID: 162093053
• PubChem CID: 122143

CALCULATED PROPERTIES

• Acid pKa: 12.118748
• H Acceptors: 35
• H Donor: 7
• LogD (pH = 5.5): -3.3920786
• LogD (pH = 7.4): -3.3920867
• Log P: -3.3920784
• Molar Refractivity: 293.4099 cm^3
• Polarizability: 122.88732 Å^3
• Polar Surface Area: 400.05 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GU2293500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

Product Information

• Purity: ~30%

DETAILS

MP Biomedicals - 02157320

(Dimethyl β-cyclodextrin) Purity: ~30% Balance primarily other O-methyl homologs.