[2-(hydroxymethyl)-6-oxidanyl-5-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 9-phenylnonanoate

Systemtic Name: [2-(hydroxymethyl)-6-oxidanyl-5-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 9-phenylnonanoate Openeye Name: [2-hydroxy-6-(hydroxymethyl)-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfooxy-tetrahydropyran-4-yl] 9-phenylnonanoate CAS Name: 9-phenylnonanoic acid [2-hydroxy-6-(hydroxymethyl)-3-[[1-oxo-3-(1-oxo-9-phenylnonoxy)tetradecyl]amino]-5-sulfooxy-4-oxanyl] ester IUPAC Name: [2-hydroxy-6-(hydroxymethyl)-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfooxyoxan-4-yl] 9-phenylnonanoate Traditional Name: 9-phenylpelargonic acid [2-hydroxy-6-methylol-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C50H79NO12S MolecularWeight: 918.22676

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCC3=CC=CC=C3

InChI

InChI=1S/C50H79NO12S/c1-2-3-4-5-6-7-8-15-26-35-42(60-45(54)36-27-16-11-9-13-20-29-40-31-22-18-23-32-40)38-44(53)51-47-49(48(63-64(57,58)59)43(39-52)61-50(47)56)62-46(55)37-28-17-12-10-14-21-30-41-33-24-19-25-34-41/h18-19,22-25,31-34,42-43,47-50,52,56H,2-17,20-21,26-30,35-39H2,1H3,(H,51,53)(H,57,58,59)