Isostrychnine
PubChem CID: 11024113
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| Compound Synonyms | Isostrychnine, CHEBI:132659, (1R,13S,14E,19S,21S)-14-(2-Hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one, (3aR,11bS,12S,13aS,14E)-14-(2-hydroxyethylidene)-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one, DTXSID30415744, (1R,13S,14E,19S,21S)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6,11-tetraen-9-one, (3aR,11bS,12S,13aS,14E)-14-(2-hydroxyethylidene)-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido(1,2,3-lm)pyrrolo(2,3-d)carbazol-9-one, CHEMBL2164628, DTXCID60366593, C22928 |
|---|---|
| Topological Polar Surface Area | 43.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,13S,14E,19S,21S)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H22N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNYOGGAOQVIZDM-JQNVFVSUSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.256 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.472 |
| Compound Name | Isostrychnine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3021978 |
| Inchi | InChI=1S/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,7,15,18,20,24H,6,8-12H2/b13-7-/t15-,18-,20-,21+/m0/s1 |
| Smiles | C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients