ethyl 9-{[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]oxy}nonanoate

• ChemBase ID: 168315
• Molecular Formular: C31H41NO12
• Molecular Mass: 619.65674
• Monoisotopic Mass: 619.26287576
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OCCCCCCCCC(=O)OCC)N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C
• Canonical SMILES: CCOC(=O)CCCCCCCCO[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H41NO12/c1-5-39-25(36)16-10-8-6-7-9-13-17-40-31-26(32-29(37)22-14-11-12-15-23(22)30(32)38)28(43-21(4)35)27(42-20(3)34)24(44-31)18-41-19(2)33/h11-12,14-15,24,26-28,31H,5-10,13,16-18H2,1-4H3/t24-,26-,27-,28-,31-/m1/s1
• InChIKey: OZILGRHVKAHOTM-CXYMUDLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 9-{[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]oxy}nonanoate
• IUPAC Traditional name: ethyl 9-{[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy}nonanoate
• Synonyms: 9-[[3,4,6-Tri-O-acetyl-2-deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-β-D-glucopyranosyl]oxy]nonanoic Acid Ethyl Ester; 8-Ethoxycarbonyloctyl-(3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranoside

Database IDs

• CAS Number: 106445-23-2
• PubChem SID: 162262447
• PubChem CID: 71316508

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.1988423
• LogD (pH = 7.4): 3.1988423
• Log P: 3.1988423
• Molar Refractivity: 152.141 cm^3
• Polarizability: 60.433033 Å^3
• Polar Surface Area: 161.04 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Yellowish Syrup

DETAILS

Toronto Research Chemicals - E891570

A synthetic antigen which may be linked to proteins.

REFERENCES

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