N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-6-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase ID: 3878
• Molecular Formular: C34H47N3O18
• Molecular Mass: 785.74628
• Monoisotopic Mass: 785.28546168
• SMILES: CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@H](CO)O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](Oc3ccc4c(C)cc(=O)oc4c3)[C@H](NC(=O)C)[C@H]2O)[C@H](NC(=O)C)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+,33-,34-/m0/s1
• InChIKey: BNYGKUQXGBVTRE-JWEWQUBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-6-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: @methylumbelliferyl chitotriose
• Synonyms: Methylumbelliferyl Chitotriose

Database IDs

• PubChem SID: 46507843; 160967314
• PubChem CID: 46936938

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.607191
• H Acceptors: 17
• H Donor: 10
• LogD (pH = 5.5): -4.894656
• LogD (pH = 7.4): -4.89468
• Log P: -4.894656
• Molar Refractivity: 178.0864 cm^3
• Polarizability: 72.24753 Å^3
• Polar Surface Area: 310.59 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.02
• LOG S: -1.98
• Solubility (Water): 8.29e+00 g/l

DETAILS

DrugBank - DB04268

Drug information: experimental