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

Systemtic Name: [2-(hydroxymethyl)-6-methoxy-5-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 9-phenylnonanoate Openeye Name: [2-(hydroxymethyl)-6-methoxy-5-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-3-sulfooxy-tetrahydropyran-4-yl] 9-phenylnonanoate CAS Name: 9-phenylnonanoic acid [2-(hydroxymethyl)-6-methoxy-5-[[1-oxo-3-(1-oxo-9-phenylnonoxy)tetradecyl]amino]-3-sulfooxy-4-oxanyl] ester IUPAC Name: [2-(hydroxymethyl)-6-methoxy-5-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-3-sulfooxyoxan-4-yl] 9-phenylnonanoate Traditional Name: 9-phenylpelargonic acid [2-methoxy-6-methylol-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C51H81NO12S MolecularWeight: 932.25334

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OC)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(OC1OC)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCC3=CC=CC=C3

InChI

InChI=1S/C51H81NO12S/c1-3-4-5-6-7-8-9-16-27-36-43(61-46(55)37-28-17-12-10-14-21-30-41-32-23-19-24-33-41)39-45(54)52-48-50(49(64-65(57,58)59)44(40-53)62-51(48)60-2)63-47(56)38-29-18-13-11-15-22-31-42-34-25-20-26-35-42/h19-20,23-26,32-35,43-44,48-51,53H,3-18,21-22,27-31,36-40H2,1-2H3,(H,52,54)(H,57,58,59)