calcium [2-(hydroxymethyl)-6-oxidanyl-5-[2-(9-phenylnonanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 9-phenylnonanoate

Systemtic Name: calcium [2-(hydroxymethyl)-6-oxidanyl-5-[2-(9-phenylnonanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 9-phenylnonanoate Openeye Name: calcium [2-hydroxy-6-(hydroxymethyl)-3-[2-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfooxy-tetrahydropyran-4-yl] 9-phenylnonanoate CAS Name: calcium 9-phenylnonanoic acid [2-hydroxy-6-(hydroxymethyl)-3-[[1-oxo-2-(1-oxo-9-phenylnonoxy)tetradecyl]amino]-5-sulfooxy-4-oxanyl] ester IUPAC Name: calcium [2-hydroxy-6-(hydroxymethyl)-3-[2-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfooxyoxan-4-yl] 9-phenylnonanoate Traditional Name: calcium 9-phenylpelargonic acid [2-hydroxy-6-methylol-3-[2-(9-phenylnonanoyloxy)tetradecanoylamino]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C50H79CaNO12S+2 MolecularWeight: 958.30476

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCC3=CC=CC=C3.[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCC3=CC=CC=C3.[Ca+2]

InChI

InChI=1S/C50H79NO12S.Ca/c1-2-3-4-5-6-7-8-9-16-27-36-42(60-44(53)37-28-17-12-10-14-21-30-40-32-23-19-24-33-40)49(55)51-46-48(47(63-64(57,58)59)43(39-52)61-50(46)56)62-45(54)38-29-18-13-11-15-22-31-41-34-25-20-26-35-41;/h19-20,23-26,32-35,42-43,46-48,50,52,56H,2-18,21-22,27-31,36-39H2,1H3,(H,51,55)(H,57,58,59);/q;+2