[2-(hydroxymethyl)-6-oxidanyl-5-[2-(8-phenoxyoctanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 8-phenoxyoctanoate

Systemtic Name: [2-(hydroxymethyl)-6-oxidanyl-5-[2-(8-phenoxyoctanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 8-phenoxyoctanoate Openeye Name: [2-hydroxy-6-(hydroxymethyl)-3-[2-(8-phenoxyoctanoyloxy)tetradecanoylamino]-5-sulfooxy-tetrahydropyran-4-yl] 8-phenoxyoctanoate CAS Name: 8-phenoxyoctanoic acid [2-hydroxy-6-(hydroxymethyl)-3-[[1-oxo-2-(1-oxo-8-phenoxyoctoxy)tetradecyl]amino]-5-sulfooxy-4-oxanyl] ester IUPAC Name: [2-hydroxy-6-(hydroxymethyl)-3-[2-(8-phenoxyoctanoyloxy)tetradecanoylamino]-5-sulfooxyoxan-4-yl] 8-phenoxyoctanoate Traditional Name: 8-phenoxycaprylic acid [2-hydroxy-6-methylol-3-[2-(8-phenoxyoctanoyloxy)tetradecanoylamino]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C48H75NO14S MolecularWeight: 922.1724

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCOC2=CC=CC=C2)OC(=O)CCCCCCCOC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCOC2=CC=CC=C2)OC(=O)CCCCCCCOC3=CC=CC=C3

InChI

InChI=1S/C48H75NO14S/c1-2-3-4-5-6-7-8-9-12-23-32-40(60-42(51)33-24-13-10-15-26-35-58-38-28-19-17-20-29-38)47(53)49-44-46(45(63-64(55,56)57)41(37-50)61-48(44)54)62-43(52)34-25-14-11-16-27-36-59-39-30-21-18-22-31-39/h17-22,28-31,40-41,44-46,48,50,54H,2-16,23-27,32-37H2,1H3,(H,49,53)(H,55,56,57)