[14-[2-azanyloxy-6-(hydroxymethyl)-4-(3-phenylpropanoyloxy)-5-sulfooxy-oxan-3-yl]-14-oxidanylidene-tetradecyl] 9-phenylnonanoate

Systemtic Name: [14-[2-azanyloxy-6-(hydroxymethyl)-4-(3-phenylpropanoyloxy)-5-sulfooxy-oxan-3-yl]-14-oxidanylidene-tetradecyl] 9-phenylnonanoate Openeye Name: [14-[2-aminooxy-6-(hydroxymethyl)-4-(3-phenylpropanoyloxy)-5-sulfooxy-tetrahydropyran-3-yl]-14-oxo-tetradecyl] 9-phenylnonanoate CAS Name: 9-phenylnonanoic acid [14-[2-aminooxy-6-(hydroxymethyl)-4-(1-oxo-3-phenylpropoxy)-5-sulfooxy-3-oxanyl]-14-oxotetradecyl] ester IUPAC Name: [14-[2-aminooxy-6-(hydroxymethyl)-4-(3-phenylpropanoyloxy)-5-sulfooxyoxan-3-yl]-14-oxotetradecyl] 9-phenylnonanoate Traditional Name: 9-phenylpelargonic acid [14-(2-aminooxy-4-hydrocinnamoyloxy-6-methylol-5-sulfoxy-tetrahydropyran-3-yl)-14-keto-tetradecyl] ester Formula: C44H67NO12S MolecularWeight: 834.06728

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCCCCCC(=O)OCCCCCCCCCCCCCC(=O)C2C(C(C(OC2ON)CO)OS(=O)(=O)O)OC(=O)CCC3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)CCCCCCCCC(=O)OCCCCCCCCCCCCCC(=O)C2C(C(C(OC2ON)CO)OS(=O)(=O)O)OC(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C44H67NO12S/c45-56-44-41(43(42(38(34-46)54-44)57-58(50,51)52)55-40(49)32-31-36-27-19-15-20-28-36)37(47)29-21-11-6-4-2-1-3-5-9-13-23-33-53-39(48)30-22-12-8-7-10-16-24-35-25-17-14-18-26-35/h14-15,17-20,25-28,38,41-44,46H,1-13,16,21-24,29-34,45H2,(H,50,51,52)