Oxitropium
[(1R,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
Molecular Identity
Oxitropium
[(1R,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
PubChem CID: 6917866
Oxitropium is a 3-hydroxy carboxylic acid.
2D Structure
Properties
C19H26NO4+
Molecular Formula
332.40
Molecular Weight
g/mol
332.1862
Exact Mass
Da
1.7
XLogP
Drug-like (Lipinski: < 5)
59.1
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
4
H-Bond Acceptors
472
Complexity
SMILES
Canonical SMILES
SMILES: CC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)CIsomeric SMILES
SMILES: CC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)CSynonyms(20)
Oxitropium99571-64-9UNII-8G15T83E6I8G15T83E6IOxitropium Bromide EP Impurity C(8R)-6beta,7beta-Epoxy-8-ethyl-3alpha-hydroxy-1alphaH,5alphaH-tropanium (-)-tropate.(7(S)-(1alpha,2beta,4beta,5alpha,7beta))-9-Ethyl-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-3-oxa-9-azoniatricyclo(3.3.1.02,4)nonaneOXITROPIUM [WHO-DD]CHEMBL4297364DTXSID9048144SCHEMBL29375443CHEBI:135418DB12086[(1S,2S,4R,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoateNS00101061
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Oxitropium
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