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

• ChemBase ID: 175299
• Molecular Formular: C32H40N2O19
• Molecular Mass: 756.662
• Monoisotopic Mass: 756.22252707
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C32H40N2O19/c1-14(35)33-25-28(47-18(5)39)26(23(12-44-15(2)36)51-31(25)50-22-10-8-21(9-11-22)34(42)43)53-32-30(49-20(7)41)29(48-19(6)40)27(46-17(4)38)24(52-32)13-45-16(3)37/h8-11,23-32H,12-13H2,1-7H3,(H,33,35)/t23-,24-,25-,26-,27+,28-,29+,30-,31-,32+/m1/s1
• InChIKey: LXUSBVSVBLRAJQ-ZXVVBKGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-(4-nitrophenoxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-(4-nitrophenoxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: 4-Nitrophenyl 2-(Acetylamino)-2-deoxy-4-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-β-D-glucopyranoside 3,6-Diacetate; p-Nitrophenyl 2-Acetamido-2-deoxy-4-O-(2',3',4',6'-tetra-O-acetyl-β-D-galactopyranosyl)-3,6-di-O-acetyl-β-D-glucopyranoside

Database IDs

• CAS Number: 85193-88-0
• PubChem SID: 164231209
• PubChem CID: 71307197

CALCULATED PROPERTIES

• Acid pKa: 11.734783
• H Acceptors: 13
• H Donor: 1
• LogD (pH = 5.5): -0.070522234
• LogD (pH = 7.4): -0.070539586
• Log P: -0.07052179
• Molar Refractivity: 165.9316 cm^3
• Polarizability: 67.85134 Å^3
• Polar Surface Area: 269.64 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off White Solid
• Melting Point: 97-104°C