2-[(6-{[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: 153366
• Molecular Formular: C24H35NO18
• Molecular Mass: 625.5306
• Monoisotopic Mass: 625.18541329
• SMILES: c1cc(ccc1[N+](=O)[O-])OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)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
• InChIKey: BETIRLUWOMCBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{[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: 2-[(6-{[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: 4-Nitrophenyl β-D-cellotrioside

Database IDs

• CAS Number: 106927-48-4
• MDL Number: MFCD00133737
• PubChem SID: 162247505
• PubChem CID: 4101626

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

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Linear Formula: (β-D-Glc[1→4]-β-D-Glc-[1→4]-β-D-Glc-1→OC6H4-p-NO