[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate octabromide

Systemtic Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate octabromide Openeye Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate octabromide CAS Name: 3-hydroxy-2-phenylpropanoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester octabromide IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate octabromide Traditional Name: 3-hydroxy-2-phenyl-propionic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester octabromide Formula: C136H184Br8N8O24-8 MolecularWeight: 2954.18736

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-]

Isomeric SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-]

InChI

InChI=1S/8C17H23NO3.8BrH/c8*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;;;;;;;;/h8*2-6,13-16,19H,7-11H2,1H3;8*1H/p-8/t8*13-,14+,15?,16?;;;;;;;;