2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexanal

• ChemBase ID: 104479
• Molecular Formular: C18H32O16
• Molecular Mass: 504.43708
• Monoisotopic Mass: 504.16903494
• SMILES: OCC(O)C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(O)C(O)C=O
• Canonical SMILES: OCC(C(C(C(C=O)O)O)OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h1,5-18,20-30H,2-4H2
• InChIKey: ZCLAHGAZPPEVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexanal
• IUPAC Traditional name: 2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexanal
• Synonyms: PANOSE MIXED ISOMER

Database IDs

• CAS Number: 33401-87-5
• EC Number: 251-500-2
• PubChem SID: 162093085
• PubChem CID: 4047280

CALCULATED PROPERTIES

• Acid pKa: 11.549234
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -7.110032
• LogD (pH = 7.4): -7.1100626
• Log P: -7.110032
• Molar Refractivity: 102.1722 cm^3
• Polarizability: 42.88 Å^3
• Polar Surface Area: 276.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02156054

Mixed Isomers