[2-(hydroxymethyl)-5-[3-(8-phenoxyoctanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 8-phenoxyoctanoate

Systemtic Name: [2-(hydroxymethyl)-5-[3-(8-phenoxyoctanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 8-phenoxyoctanoate Openeye Name: [2-(hydroxymethyl)-5-[3-(8-phenoxyoctanoyloxy)tetradecanoylamino]-3-sulfooxy-tetrahydropyran-4-yl] 8-phenoxyoctanoate CAS Name: 8-phenoxyoctanoic acid [2-(hydroxymethyl)-5-[[1-oxo-3-(1-oxo-8-phenoxyoctoxy)tetradecyl]amino]-3-sulfooxy-4-oxanyl] ester IUPAC Name: [2-(hydroxymethyl)-5-[3-(8-phenoxyoctanoyloxy)tetradecanoylamino]-3-sulfooxyoxan-4-yl] 8-phenoxyoctanoate Traditional Name: 8-phenoxycaprylic acid [2-methylol-5-[3-(8-phenoxyoctanoyloxy)tetradecanoylamino]-3-sulfoxy-tetrahydropyran-4-yl] ester Formula: C48H75NO13S MolecularWeight: 906.173

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CC(=O)NC1COC(C(C1OC(=O)CCCCCCCOC2=CC=CC=C2)OS(=O)(=O)O)CO)OC(=O)CCCCCCCOC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCC(CC(=O)NC1COC(C(C1OC(=O)CCCCCCCOC2=CC=CC=C2)OS(=O)(=O)O)CO)OC(=O)CCCCCCCOC3=CC=CC=C3

InChI

InChI=1S/C48H75NO13S/c1-2-3-4-5-6-7-8-11-18-31-41(60-45(52)32-23-12-9-14-25-34-57-39-27-19-16-20-28-39)36-44(51)49-42-38-59-43(37-50)48(62-63(54,55)56)47(42)61-46(53)33-24-13-10-15-26-35-58-40-29-21-17-22-30-40/h16-17,19-22,27-30,41-43,47-48,50H,2-15,18,23-26,31-38H2,1H3,(H,49,51)(H,54,55,56)