N-[(3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-5-{[(2S,3R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-3-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

• ChemBase ID: 166870
• Molecular Formular: C103H111NO19
• Molecular Mass: 1666.97874
• Monoisotopic Mass: 1665.77503034
• SMILES: [C@H]1(C([C@@H]([C@@H](O[C@H]1COCc1ccccc1)O[C@H]1[C@@H]([C@@H](C(O[C@H]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C(OCc2ccccc2)O[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)O[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](C([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C103H111NO19/c1-72-89(108-61-77-41-19-6-20-42-77)94(111-64-80-47-25-9-26-48-80)97(114-67-83-53-31-12-32-54-83)101(117-72)122-93-88(104-74(3)105)100(116-69-85-57-35-14-36-58-85)119-87(71-107-60-76-39-17-5-18-40-76)92(93)121-103-99(96(113-66-82-51-29-11-30-52-82)91(110-63-79-45-23-8-24-46-79)86(120-103)70-106-59-75-37-15-4-16-38-75)123-102-98(115-68-84-55-33-13-34-56-84)95(112-65-81-49-27-10-28-50-81)90(73(2)118-102)109-62-78-43-21-7-22-44-78/h4-58,72-73,86-103H,59-71H2,1-3H3,(H,104,105)/t72-,73-,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96?,97-,98-,99+,100?,101-,102-,103-/m0/s1
• InChIKey: UXDRHHWRCFNMAT-CFXPBMQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-5-{[(2S,3R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-3-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-5-{[(2S,3R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-3-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• Synonyms: 1,6-O-Dibenzyl-2-acetamido-2-deoxy-3-O-(2,3,4-O-tribenzyl-α-L-fucopyranosyl)-4-O-[2-O-(2,3,4-O-tribenzyl-α-L-fucopyranosyl)-3,4,6-O-tribenzyl-β-D-galactopyranosyl]-D-glucopyranoside

Database IDs

• PubChem SID: 162261003
• PubChem CID: 71315914

CALCULATED PROPERTIES

• Acid pKa: 12.202112
• H Acceptors: 19
• H Donor: 1
• LogD (pH = 5.5): 19.604334
• LogD (pH = 7.4): 19.604328
• Log P: 19.604334
• Molar Refractivity: 464.179 cm^3
• Polarizability: 185.13167 Å^3
• Polar Surface Area: 195.24 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone
• Apperance: White Solid