Molecule ID: 160883

IUPAC Name: [(1S,2S,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate

Description: The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (2R,4S,5S,7s)-9-butyl-7-hydroxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an epoxide, a quaternary ammonium ion and a tropane alkaloid.

SMILES: CCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12

SELFIES: [C][C][C][C][N+1][Branch1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2]

InChI: InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1

Molecular Properties:
- Polar Surface Area: 59.1 Ų
- LogP: 2.6