(4S,5E,9aS)-5-(2-hydroxyethylidene)-7-methyl-4,5,6,7,8,9-hexahydro-1H-4,9a-ethano-7,13b-diazacyclonona[1,2,3-jk]fluorene-1,14-dione
PubChem CID: 57412183
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Stryvomitine, CHEBI:132665, (4S,5E,9aS)-5-(2-hydroxyethylidene)-7-methyl-4,5,6,7,8,9-hexahydro-1H-4,9a-ethano-7,13b-diazacyclonona[1,2,3-jk]fluorene-1,14-dione |
|---|---|
| Topological Polar Surface Area | 60.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,13S,14E)-14-(2-hydroxyethylidene)-16-methyl-8,16-diazapentacyclo[11.5.2.11,8.02,7.012,21]henicosa-2,4,6,10,12(21)-pentaene-9,19-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C22H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJMLTFLKJJQGIP-ALNHGJLXSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.282 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.252 |
| Compound Name | (4S,5E,9aS)-5-(2-hydroxyethylidene)-7-methyl-4,5,6,7,8,9-hexahydro-1H-4,9a-ethano-7,13b-diazacyclonona[1,2,3-jk]fluorene-1,14-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3957486888888897 |
| Inchi | InChI=1S/C22H22N2O3/c1-23-10-9-22-17-4-2-3-5-18(17)24-20(27)7-6-15(21(22)24)16(12-19(22)26)14(13-23)8-11-25/h2-8,16,25H,9-13H2,1H3/b14-8-/t16-,22+/m0/s1 |
| Smiles | CN1CC[C@@]23C(=O)C[C@@H](/C(=C\CO)/C1)C4=C2N(C(=O)C=C4)C5=CC=CC=C35 |
| 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