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

Systemtic Name: [2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-(tetradecanoylamino)oxan-4-yl] 3-(3,4-dioctoxyphenyl)propanoate Openeye Name: [2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-(tetradecanoylamino)tetrahydropyran-4-yl] 3-(3,4-dioctoxyphenyl)propanoate CAS Name: 3-(3,4-dioctoxyphenyl)propanoic acid [2-methoxy-3-(1-oxotetradecylamino)-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl] ester IUPAC Name: [2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-(tetradecanoylamino)oxan-4-yl] 3-(3,4-dioctoxyphenyl)propanoate Traditional Name: 3-(3,4-dioctoxyphenyl)propionic acid [2-methoxy-5-sulfoxy-6-(sulfoxymethyl)-3-(tetradecanoylamino)tetrahydropyran-4-yl] ester Formula: C46H81NO15S2 MolecularWeight: 952.26304

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OC)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CCC2=CC(=C(C=C2)OCCCCCCCC)OCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OC)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CCC2=CC(=C(C=C2)OCCCCCCCC)OCCCCCCCC

InChI

InChI=1S/C46H81NO15S2/c1-5-8-11-14-17-18-19-20-21-22-25-28-41(48)47-43-45(44(62-64(53,54)55)40(60-46(43)56-4)36-59-63(50,51)52)61-42(49)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)