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

• ChemBase ID: 175308
• Molecular Formular: C32H41N3O18
• Molecular Mass: 755.67724
• Monoisotopic Mass: 755.23851149
• SMILES: c1(ccc(cc1)[N+](=O)[O-])O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)COC(=O)C)OC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C32H41N3O18/c1-14(36)33-25-29(49-20(7)42)27(47-18(5)40)23(12-45-16(3)38)52-32(25)53-30-26(34-15(2)37)31(50-22-10-8-21(9-11-22)35(43)44)51-24(13-46-17(4)39)28(30)48-19(6)41/h8-11,23-32H,12-13H2,1-7H3,(H,33,36)(H,34,37)/t23-,24-,25-,26-,27-,28+,29-,30-,31+,32+/m1/s1
• InChIKey: CSQMICFQKFCNCP-OHPRITBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R,6R)-3-(acetyloxy)-4-{[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-5-acetamido-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R,6R)-3-(acetyloxy)-4-{[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-5-acetamido-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
• Synonyms: 4-Nitrophenyl 2-Acetamido-3-O-(2-acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranosyl)-2-deoxy-α-D-galactopyranoside; 4-Nitrophenyl 2-Acetamido-4,6-di-O-acetyl-3-O-(2-acetamido-3,4,6-tri-O-acetyl-β-D-glucopyranosyl)-α-D-galactopyranoside

Database IDs

• PubChem SID: 164231218
• PubChem CID: 71751080

CALCULATED PROPERTIES

• Acid pKa: 11.550994
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -0.7996832
• LogD (pH = 7.4): -0.79970956
• Log P: -0.7996824
• Molar Refractivity: 167.8814 cm^3
• Polarizability: 68.25493 Å^3
• Polar Surface Area: 272.44 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid