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

• ChemBase ID: 103594
• Molecular Formular: C40H67N5O26
• Molecular Mass: 1033.97788
• Monoisotopic Mass: 1033.40742729
• SMILES: CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5NC(=O)C)C(O)C4NC(=O)C)C(O)C3NC(=O)C)C(O)C2NC(=O)C)C1O
• Canonical SMILES: OCC1OC(OC2C(CO)OC(C(C2O)NC(=O)C)OC2C(CO)OC(C(C2O)NC(=O)C)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/C40H67N5O26/c1-11(51)41-21-28(58)32(17(7-47)63-36(21)62)68-38-23(43-13(3)53)30(60)34(19(9-49)65-38)70-40-25(45-15(5)55)31(61)35(20(10-50)67-40)71-39-24(44-14(4)54)29(59)33(18(8-48)66-39)69-37-22(42-12(2)52)27(57)26(56)16(6-46)64-37/h16-40,46-50,56-62H,6-10H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)
• InChIKey: BZBKTWJIYTYFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105827
• PubChem CID: 4131698

CALCULATED PROPERTIES

• Acid pKa: 11.285735
• H Acceptors: 26
• H Donor: 17
• LogD (pH = 5.5): -11.4560585
• LogD (pH = 7.4): -11.45611
• Log P: -11.456058
• Molar Refractivity: 221.0831 cm^3
• Polarizability: 91.64988 Å^3
• Polar Surface Area: 471.33 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C