[9-[methanoyl(oxan-3-yloxycarbonyl)amino]-7-oxidanyl-pentacosyl] 4-methylbenzenesulfonate

Systemtic Name: [9-[methanoyl(oxan-3-yloxycarbonyl)amino]-7-oxidanyl-pentacosyl] 4-methylbenzenesulfonate Openeye Name: [9-[formyl(tetrahydropyran-3-yloxycarbonyl)amino]-7-hydroxy-pentacosyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [9-[formyl-[3-oxanyloxy(oxo)methyl]amino]-7-hydroxypentacosyl] ester IUPAC Name: [9-[formyl(oxan-3-yloxycarbonyl)amino]-7-hydroxypentacosyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [9-[formyl(tetrahydropyran-3-yloxycarbonyl)amino]-7-hydroxy-pentacosyl] ester Formula: C39H67NO8S MolecularWeight: 710.01618

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(CC(CCCCCCOS(=O)(=O)C1=CC=C(C=C1)C)O)N(C=O)C(=O)OC2CCCOC2

Isomeric SMILES

CCCCCCCCCCCCCCCCC(CC(CCCCCCOS(=O)(=O)C1=CC=C(C=C1)C)O)N(C=O)C(=O)OC2CCCOC2

InChI

InChI=1S/C39H67NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-35(40(33-41)39(43)48-37-24-21-29-46-32-37)31-36(42)23-19-16-17-20-30-47-49(44,45)38-27-25-34(2)26-28-38/h25-28,33,35-37,42H,3-24,29-32H2,1-2H3