disodium [(1S,2R,5R,6R)-3-naphthalen-1-yl-6-oxidanyl-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate

Systemtic Name: disodium [(1S,2R,5R,6R)-3-naphthalen-1-yl-6-oxidanyl-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate Openeye Name: disodium [(1S,2R,5R,6R)-6-hydroxy-3-(1-naphthyl)-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate CAS Name: disodium [(1S,2R,5R,6R)-6-hydroxy-3-(1-naphthalenyl)-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-1-cyclohex-3-enyl] sulfate IUPAC Name: disodium [(1S,2R,5R,6R)-6-hydroxy-3-naphthalen-1-yl-5-(1H-pyrrol-3-yl)-2-sulfonatooxycyclohex-3-en-1-yl] sulfate Traditional Name: disodium [(1S,2R,5R,6R)-6-hydroxy-3-(1-naphthyl)-5-(1H-pyrrol-3-yl)-2-sulfato-cyclohex-3-en-1-yl] sulfate Formula: C20H17NNa2O9S2 MolecularWeight: 525.45982

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC=C2C3=CC(C(C(C3OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)C4=CNC=C4.[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C=CC=C2C3=C[C@@H]([C@H]([C@@H]([C@@H]3OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)C4=CNC=C4.[Na+].[Na+]

InChI

InChI=1S/C20H19NO9S2.2Na/c22-18-16(13-8-9-21-11-13)10-17(15-7-3-5-12-4-1-2-6-14(12)15)19(29-31(23,24)25)20(18)30-32(26,27)28;;/h1-11,16,18-22H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/t16-,18-,19-,20+;;/m1../s1