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

• ChemBase ID: 174501
• Molecular Formular: C40H58O28
• Molecular Mass: 986.87172
• Monoisotopic Mass: 986.31146122
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C([C@@H](OC1CO)Oc1ccc2c(c1)oc(=O)cc2C)O)O)O)O)O)O)O)O)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O
• Canonical SMILES: OCC1O[C@@H](O[C@@H]2C(CO)O[C@H](C([C@H]2O)O)Oc2ccc3c(c2)oc(=O)cc3C)C([C@H]([C@@H]1O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O
• InChI: InChI=1S/C40H58O28/c1-11-4-20(46)59-14-5-12(2-3-13(11)14)58-36-28(54)23(49)32(16(7-42)61-36)66-38-30(56)25(51)34(18(9-44)63-38)68-40-31(57)26(52)35(19(10-45)64-40)67-39-29(55)24(50)33(17(8-43)62-39)65-37-27(53)22(48)21(47)15(6-41)60-37/h2-5,15-19,21-45,47-57H,6-10H2,1H3/t15?,16?,17?,18?,19?,21-,22+,23-,24-,25-,26-,27?,28?,29?,30?,31?,32-,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1
• InChIKey: RFMBJSRGXVXZHF-UGVYLKTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2S,4R,5S)-5-{[(2S,4R,5S)-5-{[(2S,4R,5S)-5-{[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{[(2S,4R,5S)-5-{[(2S,4R,5S)-5-{[(2S,4R,5S)-5-{[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-methylchromen-2-one
• Synonyms: 7-[(O-β-D-Glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-β-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one; 4-Methylumbelliferyl β-D-Cellopentoside

Database IDs

• CAS Number: 84325-20-2
• PubChem SID: 164230411
• PubChem CID: 71750682

CALCULATED PROPERTIES

• Acid pKa: 11.610285
• H Acceptors: 27
• H Donor: 16
• LogD (pH = 5.5): -7.572222
• LogD (pH = 7.4): -7.5722485
• Log P: -7.5722218
• Molar Refractivity: 209.6091 cm^3
• Polarizability: 87.0768 Å^3
• Polar Surface Area: 442.28 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: N/AOff-White Solid
• Melting Point: 283-285°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere