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

• ChemBase ID: 153202
• Molecular Formular: C34H58N2O26
• Molecular Mass: 910.82212
• Monoisotopic Mass: 910.32777999
• SMILES: CC(=O)NC1C(C(C(OC1OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: OCC(C(C(C(NC(=O)C)C=O)O)OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C34H58N2O26/c1-9(42)35-11(3-37)18(45)28(12(44)4-38)60-31-17(36-10(2)43)22(49)29(15(7-41)58-31)61-34-27(54)30(62-33-26(53)24(51)20(47)14(6-40)57-33)21(48)16(59-34)8-55-32-25(52)23(50)19(46)13(5-39)56-32/h3,11-34,38-41,44-54H,4-8H2,1-2H3,(H,35,42)(H,36,43)
• InChIKey: DJUIFTOHRFYXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({5-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-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-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide
• Synonyms: (Man)3(GlcNAc)2; Mannotriose-di-(N-acetyl-D-glucosamine); MAN-3 Glycan

Database IDs

• CAS Number: 70858-45-6
• MDL Number: MFCD00467028
• PubChem SID: 162247341; 24897254
• PubChem CID: 4582185

CALCULATED PROPERTIES

• Acid pKa: 11.265534
• H Acceptors: 26
• H Donor: 17
• LogD (pH = 5.5): -11.227775
• LogD (pH = 7.4): -11.227831
• Log P: -11.227774
• Molar Refractivity: 189.2014 cm^3
• Polarizability: 78.996544 Å^3
• Polar Surface Area: 452.56 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80% (MS)
• Empirical Formula (Hill Notation): C34H58N2O26