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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCCCCCC(=O)OC2C(C(OC(C2OS(=O)(=O)O)CO)ON)C(=O)CCCCCCCCCCCCCOC(=O)CCC3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)CCCCCCCCC(=O)OC2C(C(OC(C2OS(=O)(=O)O)CO)ON)C(=O)CCCCCCCCCCCCCOC(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C44H67NO12S/c45-56-44-41(37(47)29-21-11-6-4-2-1-3-5-9-13-23-33-53-39(48)32-31-36-27-19-15-20-28-36)43(42(38(34-46)54-44)57-58(50,51)52)55-40(49)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)