[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate
PubChem CID: 102508688
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C18H26NO6+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPOXVVPNIFJQBF-BRSBDYLESA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -0.031 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.095 |
| Compound Name | [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.176 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 352.176 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.276023400000001 |
| Inchi | InChI=1S/C18H26NO6/c1-11(21)24-17-15(10-20)19(3,4)16(18(17)25-12(2)22)13-6-8-14(23-5)9-7-13/h6-9,15-18,20H,10H2,1-5H3/q+1/t15-,16-,17-,18-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([N+]([C@@H]([C@H]1OC(=O)C)C2=CC=C(C=C2)OC)(C)C)CO |
| 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