[16-[2-azanyloxy-6-(hydroxymethyl)-4-(9-phenylnonanoyloxy)-5-sulfooxy-oxan-3-yl]-16-oxidanylidene-hexadecyl] 9-phenylnonanoate

Systemtic Name: [16-[2-azanyloxy-6-(hydroxymethyl)-4-(9-phenylnonanoyloxy)-5-sulfooxy-oxan-3-yl]-16-oxidanylidene-hexadecyl] 9-phenylnonanoate Openeye Name: [16-[2-aminooxy-6-(hydroxymethyl)-4-(9-phenylnonanoyloxy)-5-sulfooxy-tetrahydropyran-3-yl]-16-oxo-hexadecyl] 9-phenylnonanoate CAS Name: 9-phenylnonanoic acid [16-[2-aminooxy-6-(hydroxymethyl)-4-(1-oxo-9-phenylnonoxy)-5-sulfooxy-3-oxanyl]-16-oxohexadecyl] ester IUPAC Name: [16-[2-aminooxy-6-(hydroxymethyl)-4-(9-phenylnonanoyloxy)-5-sulfooxyoxan-3-yl]-16-oxohexadecyl] 9-phenylnonanoate Traditional Name: 9-phenylpelargonic acid [16-[2-aminooxy-6-methylol-4-(9-phenylnonanoyloxy)-5-sulfoxy-tetrahydropyran-3-yl]-16-keto-hexadecyl] ester Formula: C52H83NO12S MolecularWeight: 946.27992

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(=O)C2C(C(C(OC2ON)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)CCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(=O)C2C(C(C(OC2ON)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC3=CC=CC=C3

InChI

InChI=1S/C52H83NO12S/c53-64-52-49(51(50(46(42-54)62-52)65-66(58,59)60)63-48(57)40-30-18-12-10-15-23-33-44-36-26-21-27-37-44)45(55)38-28-16-8-6-4-2-1-3-5-7-13-19-31-41-61-47(56)39-29-17-11-9-14-22-32-43-34-24-20-25-35-43/h20-21,24-27,34-37,46,49-52,54H,1-19,22-23,28-33,38-42,53H2,(H,58,59,60)