Scopolamine hydrobromide trihydrate
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
Molecular Identity
Scopolamine hydrobromide trihydrate
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
PubChem CID: 20055509
Scopolamine hydrobromide trihydrate is a hydrate that is the trihydrate form of scopolamine hydrobromide. It has a role as a muscarinic antagonist, a mydriatic agent, an antiemetic, an antispasmodic drug and an anaesthesia adjuvant. It contains a scopolamine hydrobromide (anhydrous).
2D Structure
Properties
C17H28BrNO7
Molecular Formula
438.30
Molecular Weight
g/mol
437.1049
Exact Mass
Da
65.3
TPSA
Good oral absorption (< 140 A²)
5
H-Bond Donors
8
H-Bond Acceptors
418
Complexity
SMILES
Canonical SMILES
SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.BrIsomeric SMILES
SMILES: CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.O.O.O.BrSynonyms(20)
SCOPOLAMINE HYDROBROMIDE TRIHYDRATEDTXSID0021258scopolammonium bromide trihydrateDTXCID201258scopolaminium bromide trihydrateSCOPOLAMINE HYDROBROMIDE TRIHYDRATE [MI](1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide--water (1/3)(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide--water (1/3)BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, HYDROBROMIDE, HYDRATE (1:1:3), (.ALPHA.S)-Benzeneacetic acid, alpha-(hydroxymethyl)-, (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)non-7-yl ester, hydrobromide, trihydrate, (alphaS)-(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2,4))non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide--water (1/3)(1R,2R,4S,5S,7s,9s)-7-(((2S)-3-hydroxy-2-phenylpropanoyl)oxy)-9-methyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromide--water (1/3)BENZENEACETIC ACID, ALPHA-(HYDROXYMETHYL)-, (1ALPHA,2BETA,4BETA,5ALPHA,7BETA)-9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, HYDROBROMIDE, HYDRATE (1:1:3), (ALPHAS)-Benzeneacetic acid, alpha-(hydroxymethyl)-, (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, hydrate (1:1:3), (alphaS)-BENZENEACETIC ACID, ALPHA-(HYDROXYMETHYL)-, 9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, HYDROBROMIDE, TRIHYDRATE, (7(S)-(1ALPHA,2BETA,4BETA,5ALPHA,7.BETA)).-
Data from PubChem (NCBI)
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