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

• ChemBase ID: 103595
• Molecular Formular: C48H80N6O31
• Molecular Mass: 1237.1704
• Monoisotopic Mass: 1236.48679981
• SMILES: CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6NC(=O)C)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)OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C48H80N6O31/c1-13(61)49-25-33(69)38(20(8-56)75-43(25)74)81-45-27(51-15(3)63)35(71)40(22(10-58)77-45)83-47-29(53-17(5)65)37(73)42(24(12-60)79-47)85-48-30(54-18(6)66)36(72)41(23(11-59)80-48)84-46-28(52-16(4)64)34(70)39(21(9-57)78-46)82-44-26(50-14(2)62)32(68)31(67)19(7-55)76-44/h19-48,55-60,67-74H,7-12H2,1-6H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,65)(H,54,66)
• InChIKey: GVTXKCFKWGVHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105823
• PubChem CID: 4432630

CALCULATED PROPERTIES

• Acid pKa: 11.235392
• H Acceptors: 31
• H Donor: 20
• LogD (pH = 5.5): -13.51493
• LogD (pH = 7.4): -13.514987
• Log P: -13.514929
• Molar Refractivity: 264.5977 cm^3
• Polarizability: 109.712906 Å^3
• Polar Surface Area: 559.35 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C