4-methyl-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-({[(2R,4S,5S)-3,4,5-trihydroxy-6-({[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 174516
• Molecular Formular: C28H38O18
• Molecular Mass: 662.59052
• Monoisotopic Mass: 662.20581438
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)OCC1[C@H]([C@@H](C([C@@H](O1)OCC1[C@H]([C@@H](C([C@@H](O1)Oc1ccc2c(c1)oc(=O)cc2C)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OCC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](Oc4ccc5c(c4)oc(=O)cc5C)C([C@H]([C@@H]3O)O)O)C([C@H]([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C28H38O18/c1-9-4-16(30)43-12-5-10(2-3-11(9)12)42-28-25(39)22(36)19(33)15(46-28)8-41-27-24(38)21(35)18(32)14(45-27)7-40-26-23(37)20(34)17(31)13(6-29)44-26/h2-5,13-15,17-29,31-39H,6-8H2,1H3/t13?,14?,15?,17-,18-,19-,20+,21+,22+,23?,24?,25?,26-,27-,28-/m1/s1
• InChIKey: FKYXQNIYOMUPSR-WJYZNBJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-({[(2R,4S,5S)-3,4,5-trihydroxy-6-({[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-({[(2R,4S,5S)-3,4,5-trihydroxy-6-({[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-2-one
• Synonyms: 7-[(O-β-D-Glucopyranosyl-(1-6)-O-β-D-glucopyranosyl-(1-6)-β-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one; Glc1-b-6Glc1-b-6Glc1-b-4Mu; 4-Methylumbelliferyl β-D-Gentotrioside

Database IDs

• CAS Number: 383160-16-5
• PubChem SID: 164230426
• PubChem CID: 46783473

CALCULATED PROPERTIES

• Acid pKa: 11.752913
• H Acceptors: 17
• H Donor: 10
• LogD (pH = 5.5): -4.030551
• LogD (pH = 7.4): -4.0305696
• Log P: -4.0305505
• Molar Refractivity: 144.7825 cm^3
• Polarizability: 59.462852 Å^3
• Polar Surface Area: 283.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Amorphous Solid
• Melting Point: 178-182°C

Safety Information

• Storage Warning: Temperature ensitive