[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-4-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 175166
• Molecular Formular: C40H51NO26
• Molecular Mass: 961.82404
• Monoisotopic Mass: 961.26993076
• 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]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)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](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C40H51NO26/c1-16(43)54-14-27-30(56-18(3)45)33(58-20(5)47)36(60-22(7)49)39(64-27)66-32-29(51)26(13-42)63-38(62-25-11-9-24(10-12-25)41(52)53)35(32)67-40-37(61-23(8)50)34(59-21(6)48)31(57-19(4)46)28(65-40)15-55-17(2)44/h9-12,26-40,42,51H,13-15H2,1-8H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+/m1/s1
• InChIKey: IPDXBCDRNIMIRP-ADJNRHBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: 4-Nitrophenyl 2,3-Di-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranoside

Database IDs

• PubChem SID: 164231076
• PubChem CID: 71307183

CALCULATED PROPERTIES

• Acid pKa: 13.02895
• H Acceptors: 18
• H Donor: 2
• LogD (pH = 5.5): -0.6710714
• LogD (pH = 7.4): -0.6710724
• Log P: -0.6710714
• Molar Refractivity: 205.5466 cm^3
• Polarizability: 85.11062 Å^3
• Polar Surface Area: 352.06 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid