disodium [(1S,2R,5R,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate

Systemtic Name: disodium [(1S,2R,5R,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate Openeye Name: disodium [(1S,2R,5R,6R)-6-benzyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate CAS Name: disodium [(1S,2R,5R,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-1-cyclohex-3-enyl] sulfate IUPAC Name: disodium [(1S,2R,5R,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxycyclohex-3-en-1-yl] sulfate Traditional Name: disodium [(1S,2R,5R,6R)-6-benzoxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1H-pyrrol-3-yl)-2-sulfato-cyclohex-3-en-1-yl] sulfate Formula: C25H23NNa2O11S2 MolecularWeight: 623.55976

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(O1)C=CC(=C2)C3=CC(C(C(C3OS(=O)(=O)[O-])OS(=O)(=O)[O-])OCC4=CC=CC=C4)C5=CNC=C5.[Na+].[Na+]

Isomeric SMILES

C1COC2=C(O1)C=CC(=C2)C3=C[C@@H]([C@H]([C@@H]([C@@H]3OS(=O)(=O)[O-])OS(=O)(=O)[O-])OCC4=CC=CC=C4)C5=CNC=C5.[Na+].[Na+]

InChI

InChI=1S/C25H25NO11S2.2Na/c27-38(28,29)36-24-19(17-6-7-21-22(12-17)34-11-10-33-21)13-20(18-8-9-26-14-18)23(25(24)37-39(30,31)32)35-15-16-4-2-1-3-5-16;;/h1-9,12-14,20,23-26H,10-11,15H2,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/t20-,23-,24-,25+;;/m1../s1