Apohyoscine
PubChem CID: 3083622
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| Compound Synonyms | Aposcopolamine, Apohyoscine, 535-26-2, UNII-RQ98RV32RG, RQ98RV32RG, 1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, atropate (ester), [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate, (1R,2R,4S,5S,7S)-9-Methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-yl 2-phenylacrylate, Aposcopolamin, (1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 2-Phenylprop-2-enoate (Apohyoscine), ((3S,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) (2R)-3-hydroxy-2-phenyl-propanoate, (1R,2R,4S,5S,7R)-9-Methyl-3-oxa-9-azatricyclo(3.3.1.0,)nonan-7-yl 2-phenylprop-2-enoic acid, (1R,2R,4S,5S,7R)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0,]nonan-7-yl 2-phenylprop-2-enoic acid, [(3S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenyl-propanoate, Hyoscine Hydrobromide Imp. C (EP), Hyoscine Imp. C (EP), (1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 2-Phenylprop-2-enoate, Apohyoscine, Hyoscine Hydrobromide Impurity C, Hyoscine Impurity C, Aposcopolamine (Standard), SCHEMBL12857076, HY-N8728R, 1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol, 6.beta.,7.beta.-epoxy-, atropate (ester), APOHYOSCINE [USP IMPURITY], DTXSID901045591, BENZENEACETIC ACID, .ALPHA.-METHYLENE-, (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, BENZENEACETIC ACID, .ALPHA.-METHYLENE-, 9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-, HY-N8728, MFCD00238538, AKOS040761367, MS-24064, CS-0148978, NS00094393, C90496 |
|---|---|
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JJNVDCBKBUSUII-LHIUVBILSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.936 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.37 |
| Compound Name | Apohyoscine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 285.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9803551714285716 |
| Inchi | InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16+ |
| Smiles | CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(=C)C4=CC=CC=C4 |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all