[2-(hydroxymethyl)-6-oxidanyl-3-sulfooxy-5-(tetradecanoylamino)oxan-4-yl] 3,4-didecoxybenzoate

Systemtic Name: [2-(hydroxymethyl)-6-oxidanyl-3-sulfooxy-5-(tetradecanoylamino)oxan-4-yl] 3,4-didecoxybenzoate Openeye Name: [2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-3-(tetradecanoylamino)tetrahydropyran-4-yl] 3,4-didecoxybenzoate CAS Name: 3,4-didecoxybenzoic acid [2-hydroxy-6-(hydroxymethyl)-3-(1-oxotetradecylamino)-5-sulfooxy-4-oxanyl] ester IUPAC Name: [2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-3-(tetradecanoylamino)oxan-4-yl] 3,4-didecoxybenzoate Traditional Name: 3,4-didecoxybenzoic acid [2-hydroxy-6-methylol-5-sulfoxy-3-(tetradecanoylamino)tetrahydropyran-4-yl] ester Formula: C47H83NO12S MolecularWeight: 886.22642

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)C2=CC(=C(C=C2)OCCCCCCCCCC)OCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)C2=CC(=C(C=C2)OCCCCCCCCCC)OCCCCCCCCCC

InChI

InChI=1S/C47H83NO12S/c1-4-7-10-13-16-19-20-21-22-25-28-31-42(50)48-43-45(44(60-61(53,54)55)41(37-49)58-47(43)52)59-46(51)38-32-33-39(56-34-29-26-23-17-14-11-8-5-2)40(36-38)57-35-30-27-24-18-15-12-9-6-3/h32-33,36,41,43-45,47,49,52H,4-31,34-35,37H2,1-3H3,(H,48,50)(H,53,54,55)