[(2R,3R,4S,5R,6S)-6-{[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

• ChemBase ID: 175328
• Molecular Formular: C33H37NO17
• Molecular Mass: 719.64338
• Monoisotopic Mass: 719.20614873
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3ccc(cc3)[N+](=O)[O-])O[C@H]3[C@H]([C@@H]2O)OC(OC3)c2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H37NO17/c1-16(35)42-14-24-27(44-17(2)36)29(45-18(3)37)30(46-19(4)38)33(49-24)51-28-25(39)26-23(15-43-31(50-26)20-8-6-5-7-9-20)48-32(28)47-22-12-10-21(11-13-22)34(40)41/h5-13,23-33,39H,14-15H2,1-4H3/t23-,24-,25+,26-,27-,28-,29+,30-,31?,32-,33+/m1/s1
• InChIKey: APYFCGBWFSVXEH-PSKLNEOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-6-{[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-6-{[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• Synonyms: p-Nitrophenyl 4,6-O-Benzylidene-2-O-β-D-glucopyranosyl-β-D-glucopyranoside 2',3',4',6'-Tetraacetate; 4-Nitrophenyl 4,6-O-Benzylidene-2-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranoside

Database IDs

• CAS Number: 26255-68-5
• PubChem SID: 164231238
• PubChem CID: 71307213

CALCULATED PROPERTIES

• Acid pKa: 12.95583
• H Acceptors: 13
• H Donor: 1
• LogD (pH = 5.5): 2.500342
• LogD (pH = 7.4): 2.5003407
• Log P: 2.500342
• Molar Refractivity: 163.4109 cm^3
• Polarizability: 66.537285 Å^3
• Polar Surface Area: 226.63 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid