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

Systemtic Name: disodium [(1S,2S,5R,6R)-6-acetyloxy-3-bromanyl-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate Openeye Name: disodium [(1S,2S,5R,6R)-6-acetoxy-3-bromo-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate CAS Name: disodium [(1S,2S,5R,6R)-6-acetyloxy-3-bromo-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-1-cyclohex-3-enyl] sulfate IUPAC Name: disodium [(1S,2S,5R,6R)-6-acetyloxy-3-bromo-5-(1H-pyrrol-3-yl)-2-sulfonatooxycyclohex-3-en-1-yl] sulfate Traditional Name: disodium [(1S,2S,5R,6R)-6-acetoxy-3-bromo-5-(1H-pyrrol-3-yl)-2-sulfato-cyclohex-3-en-1-yl] sulfate Formula: C12H12BrNNa2O10S2 MolecularWeight: 520.23792

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(C=C(C(C1OS(=O)(=O)[O-])OS(=O)(=O)[O-])Br)C2=CNC=C2.[Na+].[Na+]

Isomeric SMILES

CC(=O)O[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/C12H14BrNO10S2.2Na/c1-6(15)22-10-8(7-2-3-14-5-7)4-9(13)11(23-25(16,17)18)12(10)24-26(19,20)21;;/h2-5,8,10-12,14H,1H3,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2/t8-,10-,11-,12+;;/m1../s1