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

Systemtic Name: disodium [(1S,2S,5R,6R)-3-bromanyl-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate Openeye Name: disodium [(1S,2S,5R,6R)-6-benzyloxy-3-bromo-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate CAS Name: disodium [(1S,2S,5R,6R)-3-bromo-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-1-cyclohex-3-enyl] sulfate IUPAC Name: disodium [(1S,2S,5R,6R)-3-bromo-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxycyclohex-3-en-1-yl] sulfate Traditional Name: disodium [(1S,2S,5R,6R)-6-benzoxy-3-bromo-5-(1H-pyrrol-3-yl)-2-sulfato-cyclohex-3-en-1-yl] sulfate Formula: C17H16BrNNa2O9S2 MolecularWeight: 568.32378

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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-])Br)C3=CNC=C3.[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-])Br)C3=CNC=C3.[Na+].[Na+]

InChI

InChI=1S/C17H18BrNO9S2.2Na/c18-14-8-13(12-6-7-19-9-12)15(26-10-11-4-2-1-3-5-11)17(28-30(23,24)25)16(14)27-29(20,21)22;;/h1-9,13,15-17,19H,10H2,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/t13-,15-,16-,17+;;/m1../s1