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

• ChemBase ID: 134346
• Molecular Formular: C30H44N4O18
• Molecular Mass: 748.68636
• Monoisotopic Mass: 748.26506059
• SMILES: CC(=O)NC1C(C(C(OC1OC1C(OC(C(C1O)NC(=O)C)OC1C(OC(C(C1O)NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])CO)CO)CO)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C30H44N4O18/c1-11(38)31-19-23(42)22(41)16(8-35)48-29(19)51-27-18(10-37)50-30(21(25(27)44)33-13(3)40)52-26-17(9-36)49-28(20(24(26)43)32-12(2)39)47-15-6-4-14(5-7-15)34(45)46/h4-7,16-30,35-37,41-44H,8-10H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
• InChIKey: UWYYAJFSFHIFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-acetamido-6-{[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide
• IUPAC Traditional name: N-{2-[(5-acetamido-6-{[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide
• Synonyms: 4-Nitrophenyl β-D-N,N′,N′′-triacetylchitotriose

Database IDs

• CAS Number: 7699-38-9
• MDL Number: MFCD00057914
• PubChem SID: 162228622; 24897686
• PubChem CID: 4112758

CALCULATED PROPERTIES

• Acid pKa: 11.50692
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -5.064181
• LogD (pH = 7.4): -5.0642104
• Log P: -5.0641804
• Molar Refractivity: 165.6385 cm^3
• Polarizability: 67.033745 Å^3
• Polar Surface Area: 330.11 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - N8638

Substrates
Chitinase and lysozyme substrate