[(2R,3S,4R,5R,6S)-6-{[(2S,4aR,6S,7S,8S,8aR)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetate

• ChemBase ID: 166001
• Molecular Formular: C47H47NO15
• Molecular Mass: 865.87378
• Monoisotopic Mass: 865.29456981
• SMILES: [C@H]12[C@@H]([C@@H]([C@H](O[C@@H]1CO[C@@H](O2)c1ccccc1)OCc1ccccc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)O[C@H]3[C@H]([C@@H]2OCc2ccccc2)O[C@H](OC3)c2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C47H47NO15/c1-27(49)54-25-35-38(58-28(2)50)40(59-29(3)51)37(48-43(52)33-21-13-14-22-34(33)44(48)53)46(60-35)63-42-41(55-23-30-15-7-4-8-16-30)39-36(26-57-45(62-39)32-19-11-6-12-20-32)61-47(42)56-24-31-17-9-5-10-18-31/h4-22,35-42,45-47H,23-26H2,1-3H3/t35-,36-,37-,38-,39-,40-,41+,42+,45+,46+,47+/m1/s1
• InChIKey: SXBDUJNSEMCEPJ-FUBMZKFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-6-{[(2S,4aR,6S,7S,8S,8aR)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-6-{[(2S,4aR,6S,7S,8S,8aR)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4-bis(acetyloxy)-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• Synonyms: Phenylmethyl 3-O-(Phenylmethyl)-4,6-O-(phenylmethylene)-2-O-[3,4,6-tri-O-acetyl-2-deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-β-D-glucopyranosyl]-α-D-mannopyranoside; 2-O-(2-Deoxy-2-N-phthalimido-3,4,6-tri-O-acetyl-β-D-glucopyranosyl)-3-O-benzyl-4,6-O-benzylidene-α-D-mannose

Database IDs

• CAS Number: 865488-82-0
• PubChem SID: 162260134
• PubChem CID: 71315504

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 5.955956
• LogD (pH = 7.4): 5.955956
• Log P: 5.955956
• Molar Refractivity: 217.3526 cm^3
• Polarizability: 86.68039 Å^3
• Polar Surface Area: 180.89 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid