methyl 9-{[(4aR,6R,7R,8R,8aS)-7-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-8-hydroxy-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}nonanoate

• ChemBase ID: 172831
• Molecular Formular: C32H39NO10
• Molecular Mass: 597.65276
• Monoisotopic Mass: 597.25739645
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]2[C@H]1OC(OC2)c1ccc(cc1)OC)OCCCCCCCCC(=O)OC)N1C(=O)c2c(C1=O)cccc2)O
• Canonical SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C32H39NO10/c1-38-21-16-14-20(15-17-21)31-41-19-24-28(43-31)27(35)26(33-29(36)22-11-8-9-12-23(22)30(33)37)32(42-24)40-18-10-6-4-3-5-7-13-25(34)39-2/h8-9,11-12,14-17,24,26-28,31-32,35H,3-7,10,13,18-19H2,1-2H3/t24-,26-,27-,28-,31?,32-/m1/s1
• InChIKey: FQOYSSBKHUIEBE-HAEYGJSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-{[(4aR,6R,7R,8R,8aS)-7-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-8-hydroxy-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}nonanoate
• IUPAC Traditional name: methyl 9-{[(4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}nonanoate
• Synonyms: 9-[[2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-4,6-O-[(4-methoxyphenyl)methylene]-β-D-glucopyranosyl]oxy]nonanoic Acid Methyl Ester; 8-Methoxycarbonyloctyl-2-deoxy-2-phthalimido-4,6-O-(methoxybenzylidene)-β-D-glucopyranoside

Database IDs

• CAS Number: 359436-88-7
• PubChem SID: 164228741
• PubChem CID: 71750038

CALCULATED PROPERTIES

• Acid pKa: 13.31045
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 4.5260663
• LogD (pH = 7.4): 4.5260653
• Log P: 4.5260663
• Molar Refractivity: 153.2847 cm^3
• Polarizability: 60.346054 Å^3
• Polar Surface Area: 130.06 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M261600

A synthetic antigen which may be linked to proteins.

REFERENCES

• Lee, H-H, et al.: Can. J. Chem., 64, 1912 (1986)