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

Systemtic Name: [3-[3-(3,4-dioctoxyphenyl)propanoylamino]-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate Openeye Name: [3-[3-(3,4-dioctoxyphenyl)propanoylamino]-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] tetradecanoate CAS Name: tetradecanoic acid [3-[[3-(3,4-dioctoxyphenyl)-1-oxopropyl]amino]-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl] ester IUPAC Name: [3-[3-(3,4-dioctoxyphenyl)propanoylamino]-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate Traditional Name: myristic acid [3-[3-(3,4-dioctoxyphenyl)propanoylamino]-2-methoxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl] ester Formula: C46H81NO15S2 MolecularWeight: 952.26304

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C46H81NO15S2/c1-5-8-11-14-17-18-19-20-21-22-25-28-42(49)61-45-43(46(56-4)60-40(36-59-63(50,51)52)44(45)62-64(53,54)55)47-41(48)32-30-37-29-31-38(57-33-26-23-15-12-9-6-2)39(35-37)58-34-27-24-16-13-10-7-3/h29,31,35,40,43-46H,5-28,30,32-34,36H2,1-4H3,(H,47,48)(H,50,51,52)(H,53,54,55)