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

• ChemBase ID: 153364
• Molecular Formular: C22H33N3O11
• Molecular Mass: 515.51092
• Monoisotopic Mass: 515.21150889
• SMILES: CC(=O)NC1C(C(C(OC1OC1C(OC(C(C1O)NC(=O)C)Oc1ccc(cc1)N)CO)CO)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)N)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C22H33N3O11/c1-9(28)24-15-18(31)17(30)13(7-26)34-22(15)36-20-14(8-27)35-21(16(19(20)32)25-10(2)29)33-12-5-3-11(23)4-6-12/h3-6,13-22,26-27,30-32H,7-8,23H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: SSOZKBUVRIQODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102029-83-4
• PubChem SID: 162247503
• PubChem CID: 71311652

CALCULATED PROPERTIES

• Acid pKa: 11.86885
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -3.8416672
• LogD (pH = 7.4): -3.7751513
• Log P: -3.7742195
• Molar Refractivity: 119.4996 cm^3
• Polarizability: 48.091248 Å^3
• Polar Surface Area: 222.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95%
• Empirical Formula (Hill Notation): C22H33N3O11