[(3S,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] 3-methylbut-2-enoate
PubChem CID: 102333903
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C19H28NO5+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | DNXZBUPQPHYTHL-QRVBRYPASA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | 0.072 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.702 |
| Compound Name | [(3S,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.197 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 350.197 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.066897000000001 |
| Inchi | InChI=1S/C19H28NO5/c1-13(2)10-16(22)25-19(12-21)11-20(3,4)17(18(19)23)14-6-8-15(24-5)9-7-14/h6-10,17-18,21,23H,11-12H2,1-5H3/q+1/t17-,18-,19+/m1/s1 |
| Smiles | CC(=CC(=O)O[C@@]1(C[N+]([C@@H]([C@H]1O)C2=CC=C(C=C2)OC)(C)C)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients