5-Oxobrucine
PubChem CID: 57412268
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| Compound Synonyms | 5-Oxobrucine, CHEBI:132707, 2,3-dimethoxystrychnidine-10,18-dione |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C23H24N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KPEKABODQFNIAE-DNEHAUKLSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.976 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.878 |
| Compound Name | 5-Oxobrucine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.169 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4010148000000013 |
| Inchi | InChI=1S/C23H24N2O5/c1-28-15-6-13-14(7-16(15)29-2)25-19(26)8-17-21-12-5-18-23(13,22(21)25)9-20(27)24(18)10-11(12)3-4-30-17/h3,6-7,12,17-18,21-22H,4-5,8-10H2,1-2H3/t12-,17-,18-,21-,22-,23+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@]34CC(=O)N5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients