CID 442993
PubChem CID: 442993
Connections displayed (default: 10).
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| Compound Synonyms | anisodamine, 6-Hydroxyhyoscyamine, C10842, [(3S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate, 55869-99-3, AC1L9DTH, CHEBI:2735, NS00100880, F85216 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C17H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTQYWNWRJNXDEG-ABSNHQIMSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -1.65 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.847 |
| Compound Name | CID 442993 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 305.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 305.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.140636981818181 |
| Inchi | InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14-,15?,16-/m0/s1 |
| Smiles | CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients