Hyoscyamine sulphate
PubChem CID: 23622704
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| Compound Synonyms | Hyoscyamine sulphate, Hyoscyamine sulfate, (S)-endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate sulfate(2:1), SCHEMBL34273, CHEMBL1697729, VJFQPODMEGSXHC-PGQIENJJSA-N, NS00080551 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate, sulfuric acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C17H25NO7S |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJFQPODMEGSXHC-BXSBZORQSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -2.038 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.78 |
| Compound Name | Hyoscyamine sulphate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 387.135 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.135 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 387.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9300840307692311 |
| Inchi | InChI=1S/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12, 1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3, (H2,1,2,3,4)/t13-,14+,15?,16-, /m1./s1 |
| Smiles | CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3.OS(=O)(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Przewalskia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients