[2-azanyloxy-6-(hydroxymethyl)-2-[2-(13-phenyltridecanoyloxy)tetradecanoyl]-5-sulfooxy-oxan-4-yl] 13-phenyltridecanoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(C(=O)C1(CC(C(C(O1)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCCCCCC2=CC=CC=C2)ON)OC(=O)CCCCCCCCCCCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCC(C(=O)C1(CC(C(C(O1)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCCCCCC2=CC=CC=C2)ON)OC(=O)CCCCCCCCCCCCC3=CC=CC=C3

InChI

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