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

• ChemBase ID: 175291
• Molecular Formular: C26H38N2O17
• Molecular Mass: 650.58312
• Monoisotopic Mass: 650.21704777
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]1[C@H]([C@H]([C@@H](O[C@H]1O[C@H]1[C@@H]([C@@H](O[C@H]([C@H]1NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])CO)O)CO)O)O)O)O)O)C
• 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](CO)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O)NC(=O)C
• InChI: InChI=1S/C26H38N2O17/c1-9-16(32)19(35)21(37)25(40-9)45-23-20(36)17(33)13(7-29)43-26(23)44-22-15(27-10(2)31)24(42-14(8-30)18(22)34)41-12-5-3-11(4-6-12)28(38)39/h3-6,9,13-26,29-30,32-37H,7-8H2,1-2H3,(H,27,31)/t9-,13+,14+,15+,16+,17-,18+,19+,20-,21-,22+,23+,24+,25-,26-/m0/s1
• InChIKey: XJDWEIUSVBUXAA-UOFGCEEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
• Synonyms: Fuc1-α-2Gal1-β-3GlcNAc-β-PNP; p-Nitrophenyl 2-Acetamido-2-deoxy-3-O-[2-O-α-L-fucopyranosyl)-β-D-galactopyranosyl]-β-D-glucopyranoside

Database IDs

• CAS Number: 93496-53-8
• PubChem SID: 164231201
• PubChem CID: 71307187

CALCULATED PROPERTIES

• Acid pKa: 11.580502
• H Acceptors: 17
• H Donor: 9
• LogD (pH = 5.5): -3.4412003
• LogD (pH = 7.4): -3.4412265
• Log P: -3.4412
• Molar Refractivity: 141.8922 cm^3
• Polarizability: 57.81613 Å^3
• Polar Surface Area: 292.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White to Off-White Solid
• Melting Point: >230°C (dec.)

Safety Information

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