Isopseudostrychnine
PubChem CID: 124079394
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| Compound Synonyms | Isopseudostrychnine, CHEBI:132664, (3aS,11aR,11bS,12R,13aR,14E)-13a-hydroxy-14-(2-hydroxyethylidene)-2,3,10,11,11a,12,13,13a-octahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one |
|---|---|
| Topological Polar Surface Area | 64.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,12R,13R,14E,19R,21S)-19-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C21H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LECNCQMNELYLCY-XRJCHECESA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Isopseudostrychnine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2197600307692307 |
| Inchi | InChI=1S/C21H24N2O3/c24-10-7-13-12-22-9-8-20-16-3-1-2-4-17(16)23-18(25)6-5-14(19(20)23)15(13)11-21(20,22)26/h1-4,7,14-15,19,24,26H,5-6,8-12H2/b13-7-/t14-,15+,19+,20+,21-/m1/s1 |
| Smiles | C1CC(=O)N2[C@H]3[C@H]1[C@H]\4C[C@]5([C@@]3(CCN5C/C4=C/CO)C6=CC=CC=C62)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients