[2-(hydroxymethyl)-6-oxidanyl-5-[2-(13-phenyltridecanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 13-phenyltridecanoate

Systemtic Name: [2-(hydroxymethyl)-6-oxidanyl-5-[2-(13-phenyltridecanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 13-phenyltridecanoate Openeye Name: [2-hydroxy-6-(hydroxymethyl)-3-[2-(13-phenyltridecanoyloxy)tetradecanoylamino]-5-sulfooxy-tetrahydropyran-4-yl] 13-phenyltridecanoate CAS Name: 13-phenyltridecanoic acid [2-hydroxy-6-(hydroxymethyl)-3-[[1-oxo-2-(1-oxo-13-phenyltridecoxy)tetradecyl]amino]-5-sulfooxy-4-oxanyl] ester IUPAC Name: [2-hydroxy-6-(hydroxymethyl)-3-[2-(13-phenyltridecanoyloxy)tetradecanoylamino]-5-sulfooxyoxan-4-yl] 13-phenyltridecanoate Traditional Name: 13-phenyltridecanoic acid [2-hydroxy-6-methylol-3-[2-(13-phenyltridecanoyloxy)tetradecanoylamino]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C58H95NO12S MolecularWeight: 1030.4394

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCCCCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCCCCCC3=CC=CC=C3

InChI

InChI=1S/C58H95NO12S/c1-2-3-4-5-6-7-14-19-24-35-44-50(68-52(61)45-36-25-20-15-10-8-12-17-22-29-38-48-40-31-27-32-41-48)57(63)59-54-56(55(71-72(65,66)67)51(47-60)69-58(54)64)70-53(62)46-37-26-21-16-11-9-13-18-23-30-39-49-42-33-28-34-43-49/h27-28,31-34,40-43,50-51,54-56,58,60,64H,2-26,29-30,35-39,44-47H2,1H3,(H,59,63)(H,65,66,67)