[(1S,2R,5R,6R)-3-phenanthren-9-yl-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfooxy-cyclohex-3-en-1-yl] hydrogen sulfate

Systemtic Name: [(1S,2R,5R,6R)-3-phenanthren-9-yl-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfooxy-cyclohex-3-en-1-yl] hydrogen sulfate Openeye Name: [(1S,2R,5R,6R)-6-benzyloxy-3-(9-phenanthryl)-5-(1H-pyrrol-3-yl)-2-sulfooxy-cyclohex-3-en-1-yl] hydrogen sulfate CAS Name: sulfuric acid [(1S,2R,5R,6R)-3-(9-phenanthrenyl)-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfooxy-1-cyclohex-3-enyl] ester IUPAC Name: [(1S,2R,5R,6R)-3-phenanthren-9-yl-6-phenylmethoxy-5-(1H-pyrrol-3-yl)-2-sulfooxycyclohex-3-en-1-yl] hydrogen sulfate Traditional Name: sulfuric acid [(1S,2R,5R,6R)-6-benzoxy-3-(9-phenanthryl)-5-(1H-pyrrol-3-yl)-2-sulfoxy-cyclohex-3-en-1-yl] ester Formula: C31H27NO9S2 MolecularWeight: 621.67738

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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=CC4=CC=CC=C4C5=CC=CC=C53)C6=CNC=C6

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=CC4=CC=CC=C4C5=CC=CC=C53)C6=CNC=C6

InChI

InChI=1S/C31H27NO9S2/c33-42(34,35)40-30-28(27-16-21-10-4-5-11-23(21)24-12-6-7-13-25(24)27)17-26(22-14-15-32-18-22)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)/t26-,29-,30-,31+/m1/s1