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

Systemtic Name: [2-(hydroxymethyl)-5-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 9-phenylnonanoate Openeye Name: [2-(hydroxymethyl)-5-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-3-sulfooxy-tetrahydropyran-4-yl] 9-phenylnonanoate CAS Name: 9-phenylnonanoic acid [2-(hydroxymethyl)-5-[[1-oxo-3-(1-oxo-9-phenylnonoxy)tetradecyl]amino]-3-sulfooxy-4-oxanyl] ester IUPAC Name: [2-(hydroxymethyl)-5-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-3-sulfooxyoxan-4-yl] 9-phenylnonanoate Traditional Name: 9-phenylpelargonic acid [2-methylol-5-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-3-sulfoxy-tetrahydropyran-4-yl] ester Formula: C50H79NO11S MolecularWeight: 902.22736

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CC(=O)NC1COC(C(C1OC(=O)CCCCCCCCC2=CC=CC=C2)OS(=O)(=O)O)CO)OC(=O)CCCCCCCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCC(CC(=O)NC1COC(C(C1OC(=O)CCCCCCCCC2=CC=CC=C2)OS(=O)(=O)O)CO)OC(=O)CCCCCCCCC3=CC=CC=C3

InChI

InChI=1S/C50H79NO11S/c1-2-3-4-5-6-7-8-15-26-35-43(60-47(54)36-27-16-11-9-13-20-29-41-31-22-18-23-32-41)38-46(53)51-44-40-59-45(39-52)50(62-63(56,57)58)49(44)61-48(55)37-28-17-12-10-14-21-30-42-33-24-19-25-34-42/h18-19,22-25,31-34,43-45,49-50,52H,2-17,20-21,26-30,35-40H2,1H3,(H,51,53)(H,56,57,58)