[5-[3-(3,4-dioctoxyphenyl)propanoylamino]-2-(hydroxymethyl)-6-oxidanyl-3-sulfooxy-oxan-4-yl] tetradecanoate

Systemtic Name: [5-[3-(3,4-dioctoxyphenyl)propanoylamino]-2-(hydroxymethyl)-6-oxidanyl-3-sulfooxy-oxan-4-yl] tetradecanoate Openeye Name: [3-[3-(3,4-dioctoxyphenyl)propanoylamino]-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-4-yl] tetradecanoate CAS Name: tetradecanoic acid [3-[[3-(3,4-dioctoxyphenyl)-1-oxopropyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-4-oxanyl] ester IUPAC Name: [3-[3-(3,4-dioctoxyphenyl)propanoylamino]-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl] tetradecanoate Traditional Name: myristic acid [3-[3-(3,4-dioctoxyphenyl)propanoylamino]-2-hydroxy-6-methylol-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C45H79NO12S MolecularWeight: 858.17326

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OS(=O)(=O)O)CO)O)NC(=O)CCC2=CC(=C(C=C2)OCCCCCCCC)OCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OS(=O)(=O)O)CO)O)NC(=O)CCC2=CC(=C(C=C2)OCCCCCCCC)OCCCCCCCC

InChI

InChI=1S/C45H79NO12S/c1-4-7-10-13-16-17-18-19-20-21-24-27-41(49)57-44-42(45(50)56-39(35-47)43(44)58-59(51,52)53)46-40(48)31-29-36-28-30-37(54-32-25-22-14-11-8-5-2)38(34-36)55-33-26-23-15-12-9-6-3/h28,30,34,39,42-45,47,50H,4-27,29,31-33,35H2,1-3H3,(H,46,48)(H,51,52,53)