[(1S,2S,5R,6S)-4-naphthalen-1-yl-2-pyridin-2-ylsulfanyl-5,6-disulfooxy-cyclohex-3-en-1-yl] benzoate

Systemtic Name: [(1S,2S,5R,6S)-4-naphthalen-1-yl-2-pyridin-2-ylsulfanyl-5,6-disulfooxy-cyclohex-3-en-1-yl] benzoate Openeye Name: [(1S,2S,5R,6S)-4-(1-naphthyl)-2-(2-pyridylsulfanyl)-5,6-disulfooxy-cyclohex-3-en-1-yl] benzoate CAS Name: benzoic acid [(1S,2S,5R,6S)-4-(1-naphthalenyl)-2-(2-pyridinylthio)-5,6-disulfooxy-1-cyclohex-3-enyl] ester IUPAC Name: [(1S,2S,5R,6S)-4-naphthalen-1-yl-2-pyridin-2-ylsulfanyl-5,6-disulfooxycyclohex-3-en-1-yl] benzoate Traditional Name: benzoic acid [(1S,2S,5R,6S)-4-(1-naphthyl)-2-(2-pyridylthio)-5,6-disulfoxy-cyclohex-3-en-1-yl] ester Formula: C28H23NO10S3 MolecularWeight: 629.67792

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OC2C(C=C(C(C2OS(=O)(=O)O)OS(=O)(=O)O)C3=CC=CC4=CC=CC=C43)SC5=CC=CC=N5

Isomeric SMILES

C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H](C=C([C@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)C3=CC=CC4=CC=CC=C43)SC5=CC=CC=N5

InChI

InChI=1S/C28H23NO10S3/c30-28(19-10-2-1-3-11-19)37-26-23(40-24-15-6-7-16-29-24)17-22(21-14-8-12-18-9-4-5-13-20(18)21)25(38-41(31,32)33)27(26)39-42(34,35)36/h1-17,23,25-27H,(H,31,32,33)(H,34,35,36)/t23-,25+,26+,27+/m0/s1