N-[4-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

• ChemBase ID: 132006
• Molecular Formular: C32H54N4O21
• Molecular Mass: 830.78536
• Monoisotopic Mass: 830.32805477
• SMILES: CC(=O)NC1C(C(C(OC1OC1C(OC(C(C1O)NC(=O)C)OC1C(OC(C(C1O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)CO)CO)O)O
• Canonical SMILES: OCC(C(C(C(NC(=O)C)C=O)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)O)O
• InChI: InChI=1S/C32H54N4O21/c1-10(42)33-14(5-37)22(47)27(15(46)6-38)55-31-20(35-12(3)44)25(50)29(17(8-40)53-31)57-32-21(36-13(4)45)26(51)28(18(9-41)54-32)56-30-19(34-11(2)43)24(49)23(48)16(7-39)52-30/h5,14-32,38-41,46-51H,6-9H2,1-4H3,(H,33,42)(H,34,43)(H,35,44)(H,36,45)
• InChIKey: VDENSBHPZQKGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide
• IUPAC Traditional name: N-[4-({3-acetamido-5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide
• Synonyms: NI, NII, NIII, NIV-Tetraacetylchitotetraose; Tetra-N-acetylchitotetraose

Database IDs

• CAS Number: 2706-65-2
• MDL Number: MFCD00136030
• PubChem SID: 162226283
• PubChem CID: 3613012

CALCULATED PROPERTIES

• Acid pKa: 11.28385
• H Acceptors: 21
• H Donor: 14
• LogD (pH = 5.5): -10.033009
• LogD (pH = 7.4): -10.033062
• Log P: -10.033009
• Molar Refractivity: 178.9907 cm^3
• Polarizability: 73.68484 Å^3
• Polar Surface Area: 391.15 Å^2
• Rotatable Bonds: 18
• 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: -20°C