2-[(2R,3R,4R,5S,6R)-4-(benzyloxy)-5-hydroxy-2-methoxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 173385
• Molecular Formular: C49H51NO11
• Molecular Mass: 829.92934
• Monoisotopic Mass: 829.34621146
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)C)OC)N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1)O
• Canonical SMILES: CO[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@@H]2OCc2ccccc2)OCc2ccccc2)OCc2ccccc2)[C@H]([C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1)O
• InChI: InChI=1S/C49H51NO11/c1-32-42(55-27-33-17-7-3-8-18-33)44(57-29-35-21-11-5-12-22-35)45(58-30-36-23-13-6-14-24-36)49(60-32)59-31-39-41(51)43(56-28-34-19-9-4-10-20-34)40(48(54-2)61-39)50-46(52)37-25-15-16-26-38(37)47(50)53/h3-26,32,39-45,48-49,51H,27-31H2,1-2H3/t32-,39+,40+,41+,42+,43+,44+,45-,48+,49+/m0/s1
• InChIKey: FUCPVJGOFZUDMA-TVFFCFHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,4R,5S,6R)-4-(benzyloxy)-5-hydroxy-2-methoxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2R,3R,4R,5S,6R)-4-(benzyloxy)-5-hydroxy-2-methoxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]isoindole-1,3-dione
• Synonyms: Methyl 2-Deoxy-6-O-[6-deoxy-2,3,4-tris-O-(phenylmethyl)-α-L-galactopyranosyl]-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-O-(phenylmethyl)-β-D-glucopyranoside; Methyl 3-O-Benzyl-6-O-(2,3,4-tri-O-benzyl-α-L-fucopyranosyl)-2-deoxy-2-N-phthalimido-β-D-glucopyranoside

Database IDs

• CAS Number: 97242-86-9
• PubChem SID: 164229295
• PubChem CID: 71750227

CALCULATED PROPERTIES

• Acid pKa: 13.0779085
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 7.8927364
• LogD (pH = 7.4): 7.8927355
• Log P: 7.8927364
• Molar Refractivity: 224.9496 cm^3
• Polarizability: 88.51224 Å^3
• Polar Surface Area: 131.45 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethtyl Acetate; Methanol
• Apperance: White Amorphous Solid