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

Click to see the large picture

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

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

InChI

InChI=1S/C31H27NO9S2/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)/t26-,29-,30-,31+/m1/s1