disodium [(1S,2R,5R,6R)-3-anthracen-9-yl-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate

Systemtic Name: disodium [(1S,2R,5R,6R)-3-anthracen-9-yl-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate Openeye Name: disodium [(1S,2R,5R,6R)-3-(9-anthryl)-6-benzyloxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate CAS Name: disodium [(1S,2R,5R,6R)-3-(9-anthracenyl)-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxy-1-cyclohex-3-enyl] sulfate IUPAC Name: disodium [(1S,2R,5R,6R)-3-anthracen-9-yl-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfonatooxycyclohex-3-en-1-yl] sulfate Traditional Name: disodium [(1S,2R,5R,6R)-3-(9-anthryl)-6-benzoxy-5-(1H-pyrrol-3-yl)-2-sulfato-cyclohex-3-en-1-yl] sulfate Formula: C31H25NNa2O9S2 MolecularWeight: 665.64104

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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=C4C=CC=CC4=CC5=CC=CC=C53)C6=CNC=C6.[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=C4C=CC=CC4=CC5=CC=CC=C53)C6=CNC=C6.[Na+].[Na+]

InChI

InChI=1S/C31H27NO9S2.2Na/c33-42(34,35)40-30-27(28-24-12-6-4-10-21(24)16-22-11-5-7-13-25(22)28)17-26(23-14-15-32-18-23)29(31(30)41-43(36,37)38)39-19-20-8-2-1-3-9-20;;/h1-18,26,29-32H,19H2,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/t26-,29-,30-,31+;;/m1../s1