5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

• ChemBase ID: 105406
• Molecular Formular: C36H60O30
• Molecular Mass: 972.8436
• Monoisotopic Mass: 972.31694052
• SMILES: OCC1OC2OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC1C(O)C2O
• Canonical SMILES: OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(C3O)O)CO
• InChI: InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2
• InChIKey: HFHDHCJBZVLPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
• IUPAC Traditional name: α-CD
• Synonyms: Schardinger α-Dextrin; Cyclohexaamylose; Cyclomaltohexaose; α-CYCLODEXTRIN

Database IDs

• CAS Number: 10016-20-3
• EC Number: 233-007-4
• PubChem SID: 162093835
• PubChem CID: 320760

CALCULATED PROPERTIES

• Acid pKa: 11.559623
• H Acceptors: 30
• H Donor: 18
• LogD (pH = 5.5): -10.625014
• LogD (pH = 7.4): -10.625044
• Log P: -10.625014
• Molar Refractivity: 194.4798 cm^3
• Polarizability: 82.88673 Å^3
• Polar Surface Area: 474.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 278°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GU2292000

DETAILS

MP Biomedicals - 02190052

Reported useful for the selective precipitation of enantiomeric, positional or structural isomers.

REFERENCES

• Hinze, W.,Applications of cyclodextrins in chromatographic separations and purification methods: Separation and Purification Methods , 10(2) : 159-237 (1981).
• Fred, B.: Sherma, J., Chromatographic Science Series, Vol. 17: Thin Layer Chromatography: Techniques and Applications , 256, Marcel Decker, Inc.; New York, NY, (1982).