[2-(hydroxymethyl)-6-oxidanyl-5-[2-(5-phenylpentanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 5-phenylpentanoate

Systemtic Name: [2-(hydroxymethyl)-6-oxidanyl-5-[2-(5-phenylpentanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 5-phenylpentanoate Openeye Name: [2-hydroxy-6-(hydroxymethyl)-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]-5-sulfooxy-tetrahydropyran-4-yl] 5-phenylpentanoate CAS Name: 5-phenylpentanoic acid [2-hydroxy-6-(hydroxymethyl)-3-[[1-oxo-2-(1-oxo-5-phenylpentoxy)tetradecyl]amino]-5-sulfooxy-4-oxanyl] ester IUPAC Name: [2-hydroxy-6-(hydroxymethyl)-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]-5-sulfooxyoxan-4-yl] 5-phenylpentanoate Traditional Name: 5-phenylvaleric acid [2-hydroxy-6-methylol-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C42H63NO12S MolecularWeight: 806.01412

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCC2=CC=CC=C2)OC(=O)CCCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCC2=CC=CC=C2)OC(=O)CCCCC3=CC=CC=C3

InChI

InChI=1S/C42H63NO12S/c1-2-3-4-5-6-7-8-9-10-17-28-34(52-36(45)29-20-18-26-32-22-13-11-14-23-32)41(47)43-38-40(39(55-56(49,50)51)35(31-44)53-42(38)48)54-37(46)30-21-19-27-33-24-15-12-16-25-33/h11-16,22-25,34-35,38-40,42,44,48H,2-10,17-21,26-31H2,1H3,(H,43,47)(H,49,50,51)