(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 175158
• Molecular Formular: C24H35NO18
• Molecular Mass: 625.5306
• Monoisotopic Mass: 625.18541329
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1ccc(cc1)[N+](=O)[O-])O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)O
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H35NO18/c26-5-10-13(29)16(32)18(34)22(39-10)42-20-15(31)12(7-28)41-24(38-9-3-1-8(2-4-9)25(36)37)21(20)43-23-19(35)17(33)14(30)11(6-27)40-23/h1-4,10-24,26-35H,5-7H2/t10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,22+,23+,24-/m1/s1
• InChIKey: QDKMJHJCBSNZJS-DGZCNKNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 4-Nitrophenyl 2,3-Di-O-(β-D-glucopyranosyl)-β-D-glucopyranoside

Database IDs

• PubChem SID: 164231068
• PubChem CID: 71307184

CALCULATED PROPERTIES

• Acid pKa: 11.87916
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -4.2000747
• LogD (pH = 7.4): -4.200089
• Log P: -4.2000747
• Molar Refractivity: 132.3346 cm^3
• Polarizability: 54.27206 Å^3
• Polar Surface Area: 303.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator