[3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfooxy-oxan-4-yl] 9-phenylnonanoate

Systemtic Name: [3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfooxy-oxan-4-yl] 9-phenylnonanoate Openeye Name: [3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfooxy-tetrahydropyran-4-yl] 9-phenylnonanoate CAS Name: 9-phenylnonanoic acid [3-[[1-oxo-3-(1-oxo-9-phenylnonoxy)tetradecyl]amino]-5-sulfooxy-4-oxanyl] ester IUPAC Name: [3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfooxyoxan-4-yl] 9-phenylnonanoate Traditional Name: 9-phenylpelargonic acid [3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C49H77NO10S MolecularWeight: 872.20138

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CC(=O)NC1COCC(C1OC(=O)CCCCCCCCC2=CC=CC=C2)OS(=O)(=O)O)OC(=O)CCCCCCCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCC(CC(=O)NC1COCC(C1OC(=O)CCCCCCCCC2=CC=CC=C2)OS(=O)(=O)O)OC(=O)CCCCCCCCC3=CC=CC=C3

InChI

InChI=1S/C49H77NO10S/c1-2-3-4-5-6-7-8-15-26-35-43(58-47(52)36-27-16-11-9-13-20-29-41-31-22-18-23-32-41)38-46(51)50-44-39-57-40-45(60-61(54,55)56)49(44)59-48(53)37-28-17-12-10-14-21-30-42-33-24-19-25-34-42/h18-19,22-25,31-34,43-45,49H,2-17,20-21,26-30,35-40H2,1H3,(H,50,51)(H,54,55,56)