disodium [(1R,2S,3R,4R,6S)-6-naphthalen-1-yl-3-phenylmethoxy-4-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohexyl] sulfate

Systemtic Name: disodium [(1R,2S,3R,4R,6S)-6-naphthalen-1-yl-3-phenylmethoxy-4-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohexyl] sulfate Openeye Name: disodium [(1R,2S,3R,4R,6S)-3-benzyloxy-6-(1-naphthyl)-4-(1H-pyrrol-3-yl)-2-sulfonatooxy-cyclohexyl] sulfate CAS Name: disodium [(1R,2S,3R,4R,6S)-6-(1-naphthalenyl)-3-phenylmethoxy-4-(1H-pyrrol-3-yl)-2-sulfonatooxycyclohexyl] sulfate IUPAC Name: disodium [(1R,2S,3R,4R,6S)-6-naphthalen-1-yl-3-phenylmethoxy-4-(1H-pyrrol-3-yl)-2-sulfonatooxycyclohexyl] sulfate Traditional Name: disodium [(1R,2S,3R,4R,6S)-3-benzoxy-6-(1-naphthyl)-4-(1H-pyrrol-3-yl)-2-sulfato-cyclohexyl] sulfate Formula: C27H25NNa2O9S2 MolecularWeight: 617.59824

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(C(C(C1C2=CC=CC3=CC=CC=C32)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OCC4=CC=CC=C4)C5=CNC=C5.[Na+].[Na+]

Isomeric SMILES

C1[C@@H]([C@H]([C@@H]([C@@H]([C@@H]1C2=CC=CC3=CC=CC=C32)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OCC4=CC=CC=C4)C5=CNC=C5.[Na+].[Na+]

InChI

InChI=1S/C27H27NO9S2.2Na/c29-38(30,31)36-26-24(22-12-6-10-19-9-4-5-11-21(19)22)15-23(20-13-14-28-16-20)25(27(26)37-39(32,33)34)35-17-18-7-2-1-3-8-18;;/h1-14,16,23-28H,15,17H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t23-,24+,25-,26-,27+;;/m1../s1