[12-[2-azanyloxy-6-(hydroxymethyl)-4-(9-phenylnonanoyloxy)-5-sulfooxy-oxan-3-yl]-12-oxidanylidene-dodecyl] 9-phenylnonanoate

Systemtic Name: [12-[2-azanyloxy-6-(hydroxymethyl)-4-(9-phenylnonanoyloxy)-5-sulfooxy-oxan-3-yl]-12-oxidanylidene-dodecyl] 9-phenylnonanoate Openeye Name: [12-[2-aminooxy-6-(hydroxymethyl)-4-(9-phenylnonanoyloxy)-5-sulfooxy-tetrahydropyran-3-yl]-12-oxo-dodecyl] 9-phenylnonanoate CAS Name: 9-phenylnonanoic acid [12-[2-aminooxy-6-(hydroxymethyl)-4-(1-oxo-9-phenylnonoxy)-5-sulfooxy-3-oxanyl]-12-oxododecyl] ester IUPAC Name: [12-[2-aminooxy-6-(hydroxymethyl)-4-(9-phenylnonanoyloxy)-5-sulfooxyoxan-3-yl]-12-oxododecyl] 9-phenylnonanoate Traditional Name: 9-phenylpelargonic acid [12-[2-aminooxy-6-methylol-4-(9-phenylnonanoyloxy)-5-sulfoxy-tetrahydropyran-3-yl]-12-keto-dodecyl] ester Formula: C48H75NO12S MolecularWeight: 890.1736

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C48H75NO12S/c49-60-48-45(47(46(42(38-50)58-48)61-62(54,55)56)59-44(53)36-26-14-8-6-11-19-29-40-32-22-17-23-33-40)41(51)34-24-12-4-2-1-3-9-15-27-37-57-43(52)35-25-13-7-5-10-18-28-39-30-20-16-21-31-39/h16-17,20-23,30-33,42,45-48,50H,1-15,18-19,24-29,34-38,49H2,(H,54,55,56)