disodium [(1S,2R,5S,6S)-3-naphthalen-1-yl-6-(phenylcarbonyloxy)-5-pyridin-2-ylsulfanyl-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate

Systemtic Name: disodium [(1S,2R,5S,6S)-3-naphthalen-1-yl-6-(phenylcarbonyloxy)-5-pyridin-2-ylsulfanyl-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate Openeye Name: disodium [(1S,2R,5S,6S)-6-benzoyloxy-3-(1-naphthyl)-5-(2-pyridylsulfanyl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate CAS Name: disodium [(1S,2R,5S,6S)-6-benzoyloxy-3-(1-naphthalenyl)-5-(2-pyridinylthio)-2-sulfonatooxy-1-cyclohex-3-enyl] sulfate IUPAC Name: disodium [(1S,2R,5S,6S)-6-benzoyloxy-3-naphthalen-1-yl-5-pyridin-2-ylsulfanyl-2-sulfonatooxycyclohex-3-en-1-yl] sulfate Traditional Name: disodium [(1S,2R,5S,6S)-6-benzoyloxy-3-(1-naphthyl)-5-(2-pyridylthio)-2-sulfato-cyclohex-3-en-1-yl] sulfate Formula: C28H21NNa2O10S3 MolecularWeight: 673.64158

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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.[Na+].[Na+]

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.[Na+].[Na+]

InChI

InChI=1S/C28H23NO10S3.2Na/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);;/q;2*+1/p-2/t23-,25+,26+,27+;;/m0../s1