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

• ChemBase ID: 103592
• Molecular Formular: C24H41N3O16
• Molecular Mass: 627.59284
• Monoisotopic Mass: 627.24868225
• SMILES: CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(=O)C)C(O)C2NC(=O)C)C1O
• Canonical SMILES: OCC1OC(OC2C(CO)OC(C(C2O)NC(=O)C)O)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)
• InChIKey: WZZVUHWLNMNWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide
• IUPAC Traditional name: @chitotriose
• Synonyms: N-Acetylgalactosamino-trimer; NAGOS-3

Database IDs

• PubChem SID: 162105821
• PubChem CID: 4695496

CALCULATED PROPERTIES

• Acid pKa: 11.40841
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -7.3383164
• LogD (pH = 7.4): -7.3383565
• Log P: -7.338316
• Molar Refractivity: 134.0539 cm^3
• Polarizability: 55.52393 Å^3
• Polar Surface Area: 295.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C