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

• ChemBase ID: 175338
• 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)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1ccc(cc1)[N+](=O)[O-])O)O)O)O)O)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O
• InChI: InChI=1S/C24H35NO18/c26-5-10-13(29)14(30)17(33)23(39-10)42-21-12(7-28)41-24(19(35)16(21)32)43-20-11(6-27)40-22(18(34)15(20)31)38-9-3-1-8(2-4-9)25(36)37/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: BETIRLUWOMCBBJ-ZENQEEDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: b-D-Glc[1-4]-b-D-Glc-[1-4]-b-D-Glc-1-OC6H4-p-NO2; p-Nitrophenyl β-D-Cellotrioside

Database IDs

• CAS Number: 106927-48-4
• PubChem SID: 164231248
• PubChem CID: 49867586

CALCULATED PROPERTIES

• Acid pKa: 11.771704
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -4.200075
• LogD (pH = 7.4): -4.2000933
• 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: Light Yellow Solid
• Melting Point: >205°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Store in Freezer