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

Systemtic Name: disodium [(1S,2S,5R,6R)-3-bromanyl-6-methoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate Openeye Name: disodium [(1S,2S,5R,6R)-3-bromo-6-methoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate CAS Name: disodium [(1S,2S,5R,6R)-3-bromo-6-methoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-1-cyclohex-3-enyl] sulfate IUPAC Name: disodium [(1S,2S,5R,6R)-3-bromo-6-methoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxycyclohex-3-en-1-yl] sulfate Traditional Name: disodium [(1S,2S,5R,6R)-3-bromo-6-methoxy-5-(1H-pyrrol-3-yl)-2-sulfato-cyclohex-3-en-1-yl] sulfate Formula: C11H12BrNNa2O9S2 MolecularWeight: 492.22782

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1C(C=C(C(C1OS(=O)(=O)[O-])OS(=O)(=O)[O-])Br)C2=CNC=C2.[Na+].[Na+]

Isomeric SMILES

CO[C@@H]1[C@H](C=C([C@H]([C@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])Br)C2=CNC=C2.[Na+].[Na+]

InChI

InChI=1S/C11H14BrNO9S2.2Na/c1-20-9-7(6-2-3-13-5-6)4-8(12)10(21-23(14,15)16)11(9)22-24(17,18)19;;/h2-5,7,9-11,13H,1H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2/t7-,9-,10-,11+;;/m1../s1