N-[(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide

• ChemBase ID: 175279
• Molecular Formular: C28H41N3O18
• Molecular Mass: 707.63444
• Monoisotopic Mass: 707.23851149
• SMILES: [C@H]1([C@H](O[C@H]([C@@H]([C@@H]1NC(=O)C)O)OC[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)O)CO)O
• Canonical SMILES: OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@H]([C@H]3O)NC(=O)C)O)O[C@@H]([C@H]2NC(=O)C)Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C28H41N3O18/c1-10(34)29-17-19(36)14(7-32)46-27(22(17)39)44-9-16-21(38)25(49-28-24(41)23(40)20(37)15(8-33)47-28)18(30-11(2)35)26(48-16)45-13-5-3-12(4-6-13)31(42)43/h3-6,14-28,32-33,36-41H,7-9H2,1-2H3,(H,29,34)(H,30,35)/t14-,15-,16-,17+,18-,19-,20+,21+,22-,23+,24-,25-,26+,27-,28-/m1/s1
• InChIKey: HTHUCEYOCHEHDJ-CVHATCRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
• Synonyms: Gal1-b-3(GlcNAc1-b-6)GalNAc-α-PNP; p-Nitrophenyl-2-Acetamido-2-deoxy-3-O-(β-D-galactopyranosyl)-6-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-α-D-galactopyranoside; 4-Nitrophenyl 2-Acetamido-6-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl) -3-O-(β-D-galactopyranosyl)-2-deoxy-α-D-galactopyranoside

Database IDs

• CAS Number: 139459-55-5
• PubChem SID: 164231189
• PubChem CID: 71751073

CALCULATED PROPERTIES

• Acid pKa: 11.547032
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -4.7761455
• LogD (pH = 7.4): -4.7761736
• Log P: -4.776145
• Molar Refractivity: 154.5372 cm^3
• Polarizability: 62.77717 Å^3
• Polar Surface Area: 321.24 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: >195°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere