methyl (E)-2-[(2S,3R,12bR)-3-ethyl-5-oxido-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate
PubChem CID: 44336554
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| Compound Synonyms | CHEMBL322084, BDBM50531273 |
|---|---|
| Topological Polar Surface Area | 69.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (E)-2-[(2S,3R,12bR)-3-ethyl-5-oxido-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | True |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NLSMUKLVXQHTTD-YUYIACDASA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 5.0 |
| Compound Name | methyl (E)-2-[(2S,3R,12bR)-3-ethyl-5-oxido-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9460083428571444 |
| Inchi | InChI=1S/C22H28N2O4/c1-4-14-12-24(26)10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-27-2)22(25)28-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+,24?/m0/s1 |
| Smiles | CC[C@H]1C[N+]2(CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34)[O-] |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients