N-{5-[(3-acetamido-5-{[3-acetamido-5-({3-acetamido-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]-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: 103597
• Molecular Formular: C72H119N9O46
• Molecular Mass: 1846.74796
• Monoisotopic Mass: 1845.72491737
• SMILES: CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9NC(=O)C)C(O)C8NC(=O)C)C(O)C7NC(=O)C)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)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)OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C72H119N9O46/c1-19(91)73-37-48(102)56(29(11-83)111-64(37)110)120-66-39(75-21(3)93)50(104)58(31(13-85)113-66)122-68-41(77-23(5)95)52(106)60(33(15-87)115-68)124-70-43(79-25(7)97)54(108)62(35(17-89)117-70)126-72-45(81-27(9)99)55(109)63(36(18-90)119-72)127-71-44(80-26(8)98)53(107)61(34(16-88)118-71)125-69-42(78-24(6)96)51(105)59(32(14-86)116-69)123-67-40(76-22(4)94)49(103)57(30(12-84)114-67)121-65-38(74-20(2)92)47(101)46(100)28(10-82)112-65/h28-72,82-90,100-110H,10-18H2,1-9H3,(H,73,91)(H,74,92)(H,75,93)(H,76,94)(H,77,95)(H,78,96)(H,79,97)(H,80,98)(H,81,99)
• InChIKey: XZOUJBIZSIANDZ-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-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]-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-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]-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-nonamer; NAGOS-9

Database IDs

• PubChem SID: 162105824
• PubChem CID: 14605625

CALCULATED PROPERTIES

• Acid pKa: 11.184876
• H Acceptors: 46
• H Donor: 29
• LogD (pH = 5.5): -19.691542
• LogD (pH = 7.4): -19.691607
• Log P: -19.691542
• Molar Refractivity: 395.1415 cm^3
• Polarizability: 163.90205 Å^3
• Polar Surface Area: 823.41 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C