[(2R,3S,4R,5R)-3,6-bis(acetyloxy)-5-acetamido-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 158882
• Molecular Formular: C26H37NO16
• Molecular Mass: 619.56908
• Monoisotopic Mass: 619.21123411
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](OC([C@H]1NC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C26H37NO16/c1-10-20(37-13(4)30)23(39-15(6)32)24(40-16(7)33)26(36-10)43-22-19(27-11(2)28)25(41-17(8)34)42-18(9-35-12(3)29)21(22)38-14(5)31/h10,18-26H,9H2,1-8H3,(H,27,28)/t10-,18+,19+,20+,21+,22+,23+,24-,25?,26-/m0/s1
• InChIKey: VDDOFLANQSVCEI-PYVJHWINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R)-3,6-bis(acetyloxy)-5-acetamido-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R)-3,6-bis(acetyloxy)-5-acetamido-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: 2-(Acetylamino)-2-deoxy-3-O-(2,3,4-tri-O-acetyl-6-deoxy-α-L-galactopyranosyl)-D-glucopyranose 1,4,6-Triacetate; 2-Acetamido-2-deoxy-3-O-(α-L-fucopyranosyl)-D-glucopyranose Pentaacetate

Database IDs

• CAS Number: 309263-13-6
• PubChem SID: 162253017
• PubChem CID: 71312728

CALCULATED PROPERTIES

• Acid pKa: 12.071256
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -1.297748
• LogD (pH = 7.4): -1.2977558
• Log P: -1.2977476
• Molar Refractivity: 132.8033 cm^3
• Polarizability: 55.633194 Å^3
• Polar Surface Area: 214.59 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Solid