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

Systemtic Name: [14-[2-azanyloxy-6-(hydroxymethyl)-4-(9-phenylnonanoyloxy)-5-sulfooxy-oxan-3-yl]-14-oxidanylidene-tetradecyl] 9-phenylnonanoate Openeye Name: [14-[2-aminooxy-6-(hydroxymethyl)-4-(9-phenylnonanoyloxy)-5-sulfooxy-tetrahydropyran-3-yl]-14-oxo-tetradecyl] 9-phenylnonanoate CAS Name: 9-phenylnonanoic acid [14-[2-aminooxy-6-(hydroxymethyl)-4-(1-oxo-9-phenylnonoxy)-5-sulfooxy-3-oxanyl]-14-oxotetradecyl] ester IUPAC Name: [14-[2-aminooxy-6-(hydroxymethyl)-4-(9-phenylnonanoyloxy)-5-sulfooxyoxan-3-yl]-14-oxotetradecyl] 9-phenylnonanoate Traditional Name: 9-phenylpelargonic acid [14-[2-aminooxy-6-methylol-4-(9-phenylnonanoyloxy)-5-sulfoxy-tetrahydropyran-3-yl]-14-keto-tetradecyl] ester Formula: C50H79NO12S MolecularWeight: 918.22676

Click to see the large picture

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)CCCCCCCCC3=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)CCCCCCCCC3=CC=CC=C3

InChI

InChI=1S/C50H79NO12S/c51-62-50-47(49(48(44(40-52)60-50)63-64(56,57)58)61-46(55)38-28-16-10-8-13-21-31-42-34-24-19-25-35-42)43(53)36-26-14-6-4-2-1-3-5-11-17-29-39-59-45(54)37-27-15-9-7-12-20-30-41-32-22-18-23-33-41/h18-19,22-25,32-35,44,47-50,52H,1-17,20-21,26-31,36-40,51H2,(H,56,57,58)