[2-azanyloxy-6-(hydroxymethyl)-2-[2-(4-phenylbutanoyloxy)tetradecanoyl]-5-sulfooxy-oxan-4-yl] 4-phenylbutanoate

Systemtic Name: [2-azanyloxy-6-(hydroxymethyl)-2-[2-(4-phenylbutanoyloxy)tetradecanoyl]-5-sulfooxy-oxan-4-yl] 4-phenylbutanoate Openeye Name: [2-aminooxy-6-(hydroxymethyl)-2-[2-(4-phenylbutanoyloxy)tetradecanoyl]-5-sulfooxy-tetrahydropyran-4-yl] 4-phenylbutanoate CAS Name: 4-phenylbutanoic acid [2-aminooxy-6-(hydroxymethyl)-2-[1-oxo-2-(1-oxo-4-phenylbutoxy)tetradecyl]-5-sulfooxy-4-oxanyl] ester IUPAC Name: [2-aminooxy-6-(hydroxymethyl)-2-[2-(4-phenylbutanoyloxy)tetradecanoyl]-5-sulfooxyoxan-4-yl] 4-phenylbutanoate Traditional Name: 4-phenylbutyric acid [2-aminooxy-6-methylol-2-[2-(4-phenylbutanoyloxy)tetradecanoyl]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C40H59NO12S MolecularWeight: 777.96096

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(C(=O)C1(CC(C(C(O1)CO)OS(=O)(=O)O)OC(=O)CCCC2=CC=CC=C2)ON)OC(=O)CCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCC(C(=O)C1(CC(C(C(O1)CO)OS(=O)(=O)O)OC(=O)CCCC2=CC=CC=C2)ON)OC(=O)CCCC3=CC=CC=C3

InChI

InChI=1S/C40H59NO12S/c1-2-3-4-5-6-7-8-9-10-17-26-33(49-36(43)27-18-24-31-20-13-11-14-21-31)39(45)40(53-41)29-34(38(35(30-42)51-40)52-54(46,47)48)50-37(44)28-19-25-32-22-15-12-16-23-32/h11-16,20-23,33-35,38,42H,2-10,17-19,24-30,41H2,1H3,(H,46,47,48)