N-[4-({5-[(4-{[3,5-bis({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy})-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl)oxy]-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

• ChemBase ID: 131138
• Molecular Formular: C76H127N5O56
• Molecular Mass: 2006.82148
• Monoisotopic Mass: 2005.72436781
• SMILES: CC(=O)NC1C(C(C(OC1OC1C(OC(C(C1O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)OC1C(C(OC(C1O)OC1C(OC(C(C1O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)COC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)O)CO)CO)OC1C(C(C(C(O1)CO)O)O)O)O
• Canonical SMILES: O=CC(C(C(C(CO)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(COC2OC(CO)C(C(C2OC2OC(CO)C(C(C2NC(=O)C)O)OC2OC(CO)C(C(C2O)O)O)O)O)C(C(C1O)OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1O)O)O)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1O)O)O)O)O)NC(=O)C
• InChI: InChI=1S/C76H127N5O56/c1-18(93)77-23(6-82)39(99)58(24(98)7-83)129-67-35(78-19(2)94)45(105)62(32(15-91)123-67)134-74-57(117)64(44(104)34(128-74)17-118-75-65(52(112)43(103)28(11-87)122-75)136-69-37(80-21(4)96)47(107)60(30(13-89)125-69)132-72-54(114)50(110)41(101)26(9-85)120-72)135-76-66(137-70-38(81-22(5)97)48(108)61(31(14-90)126-70)133-73-55(115)51(111)42(102)27(10-86)121-73)56(116)63(33(16-92)127-76)130-68-36(79-20(3)95)46(106)59(29(12-88)124-68)131-71-53(113)49(109)40(100)25(8-84)119-71/h6,23-76,83-92,98-117H,7-17H2,1-5H3,(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H,81,97)
• InChIKey: JGFOSCCAWJEWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({5-[(4-{[3,5-bis({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy})-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl)oxy]-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide
• IUPAC Traditional name: N-[4-({5-[(4-{[3,5-bis({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy})-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3-{[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxyoxan-2-yl)oxy]-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide
• Synonyms: NA3 Glycan; [Gal-GlcNAc]3-Man3-GlcNAc2; Asialo, galactosylated, triantennary N-glycan; Mannotriose-di-(N-acetyl-D-glucosamine), tris(galactosyl-N-acetyl-D-glucosaminyl)

Database IDs

• CAS Number: 82867-73-0
• MDL Number: MFCD00467029
• PubChem SID: 162225416
• PubChem CID: 3269787

CALCULATED PROPERTIES

• LogD (pH = 7.4): -22.716969
• Log P: -22.716892
• Molar Refractivity: 416.9851 cm^3
• Polarizability: 174.61906 Å^3
• Polar Surface Area: 954.07 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false
• Acid pKa: 11.126544
• H Acceptors: 56
• H Donor: 35
• LogD (pH = 5.5): -22.716894

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - M8793

Other Notes
Complex N-linked oligosaccharide from human α1-acid glycoprotein.