Molecule ID: 45266501

IUPAC Name: [2-[3,4-bis[(4-methylbenzoyl)oxy]phenyl]-2-hydroxyethyl]-tert-butylazanium;methanesulfonate

Description: The molecule is the methanesulfonate salt of bitolterol. A beta2-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a bronchodilator agent, an anti-asthmatic drug and a beta-adrenergic agonist. It is a methanesulfonate salt, a carboxylic ester, a diester and a secondary alcohol. It contains a bitolterol.

SMILES: CS(=O)(=O)O.Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1

SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][C][=C][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][P]

InChI: InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: nan