[3-[(3,4-didecoxyphenyl)carbonylamino]-2-oxidanyl-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate

Systemtic Name: [3-[(3,4-didecoxyphenyl)carbonylamino]-2-oxidanyl-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate Openeye Name: [3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] tetradecanoate CAS Name: tetradecanoic acid [3-[[(3,4-didecoxyphenyl)-oxomethyl]amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl] ester IUPAC Name: [3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate Traditional Name: myristic acid [3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl] ester Formula: C47H83NO15S2 MolecularWeight: 966.28962

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C47H83NO15S2/c1-4-7-10-13-16-19-20-21-22-25-28-31-42(49)62-45-43(47(51)61-41(37-60-64(52,53)54)44(45)63-65(55,56)57)48-46(50)38-32-33-39(58-34-29-26-23-17-14-11-8-5-2)40(36-38)59-35-30-27-24-18-15-12-9-6-3/h32-33,36,41,43-45,47,51H,4-31,34-35,37H2,1-3H3,(H,48,50)(H,52,53,54)(H,55,56,57)