[2-(hydroxymethyl)-6-oxidanyl-5-[2-(11-phenylundecanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 11-phenylundecanoate

Systemtic Name: [2-(hydroxymethyl)-6-oxidanyl-5-[2-(11-phenylundecanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 11-phenylundecanoate Openeye Name: [2-hydroxy-6-(hydroxymethyl)-3-[2-(11-phenylundecanoyloxy)tetradecanoylamino]-5-sulfooxy-tetrahydropyran-4-yl] 11-phenylundecanoate CAS Name: 11-phenylundecanoic acid [2-hydroxy-6-(hydroxymethyl)-3-[[1-oxo-2-(1-oxo-11-phenylundecoxy)tetradecyl]amino]-5-sulfooxy-4-oxanyl] ester IUPAC Name: [2-hydroxy-6-(hydroxymethyl)-3-[2-(11-phenylundecanoyloxy)tetradecanoylamino]-5-sulfooxyoxan-4-yl] 11-phenylundecanoate Traditional Name: 11-phenylundecanoic acid [2-hydroxy-6-methylol-3-[2-(11-phenylundecanoyloxy)tetradecanoylamino]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C54H87NO12S MolecularWeight: 974.33308

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCCCC3=CC=CC=C3

InChI

InChI=1S/C54H87NO12S/c1-2-3-4-5-6-7-8-15-20-31-40-46(64-48(57)41-32-21-16-11-9-13-18-25-34-44-36-27-23-28-37-44)53(59)55-50-52(51(67-68(61,62)63)47(43-56)65-54(50)60)66-49(58)42-33-22-17-12-10-14-19-26-35-45-38-29-24-30-39-45/h23-24,27-30,36-39,46-47,50-52,54,56,60H,2-22,25-26,31-35,40-43H2,1H3,(H,55,59)(H,61,62,63)