[2-(hydroxymethyl)-6-oxidanyl-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 4-phenylbutanoate

Systemtic Name: [2-(hydroxymethyl)-6-oxidanyl-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 4-phenylbutanoate Openeye Name: [2-hydroxy-6-(hydroxymethyl)-3-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-5-sulfooxy-tetrahydropyran-4-yl] 4-phenylbutanoate CAS Name: 4-phenylbutanoic acid [2-hydroxy-6-(hydroxymethyl)-3-[[1-oxo-3-(1-oxo-4-phenylbutoxy)tetradecyl]amino]-5-sulfooxy-4-oxanyl] ester IUPAC Name: [2-hydroxy-6-(hydroxymethyl)-3-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-5-sulfooxyoxan-4-yl] 4-phenylbutanoate Traditional Name: 4-phenylbutyric acid [2-hydroxy-6-methylol-3-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C40H59NO12S MolecularWeight: 777.96096

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCC2=CC=CC=C2)OC(=O)CCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCC2=CC=CC=C2)OC(=O)CCCC3=CC=CC=C3

InChI

InChI=1S/C40H59NO12S/c1-2-3-4-5-6-7-8-9-16-25-32(50-35(44)26-17-23-30-19-12-10-13-20-30)28-34(43)41-37-39(38(53-54(47,48)49)33(29-42)51-40(37)46)52-36(45)27-18-24-31-21-14-11-15-22-31/h10-15,19-22,32-33,37-40,42,46H,2-9,16-18,23-29H2,1H3,(H,41,43)(H,47,48,49)