disodium [(1S,2R,5R,6R)-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-3-quinolin-8-yl-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate

Systemtic Name: disodium [(1S,2R,5R,6R)-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-3-quinolin-8-yl-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate Openeye Name: disodium [(1S,2R,5R,6R)-6-benzyloxy-5-(1H-pyrrol-3-yl)-3-(8-quinolyl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate CAS Name: disodium [(1S,2R,5R,6R)-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-3-(8-quinolinyl)-2-sulfonatooxy-1-cyclohex-3-enyl] sulfate IUPAC Name: disodium [(1S,2R,5R,6R)-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-3-quinolin-8-yl-2-sulfonatooxycyclohex-3-en-1-yl] sulfate Traditional Name: disodium [(1S,2R,5R,6R)-6-benzoxy-5-(1H-pyrrol-3-yl)-3-(8-quinolyl)-2-sulfato-cyclohex-3-en-1-yl] sulfate Formula: C26H22N2Na2O9S2 MolecularWeight: 616.57042

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC2C(C=C(C(C2OS(=O)(=O)[O-])OS(=O)(=O)[O-])C3=CC=CC4=C3N=CC=C4)C5=CNC=C5.[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)CO[C@@H]2[C@H](C=C([C@H]([C@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])C3=CC=CC4=C3N=CC=C4)C5=CNC=C5.[Na+].[Na+]

InChI

InChI=1S/C26H24N2O9S2.2Na/c29-38(30,31)36-25-22(20-10-4-8-18-9-5-12-28-23(18)20)14-21(19-11-13-27-15-19)24(26(25)37-39(32,33)34)35-16-17-6-2-1-3-7-17;;/h1-15,21,24-27H,16H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t21-,24-,25-,26+;;/m1../s1