10,17-Dioxosparteine
PubChem CID: 12313822
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| Compound Synonyms | 10,17-Dioxosparteine, 13-Oxoaphylline, Dihydrooxoaphyllidine, 52717-73-4, 10,17-Dioxo-alpha-isosparteine, (1R,2R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-8,16-dione, 7,14-Methano-6H,13H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine-6,13-dione, dodecahydro-, (7R-(7alpha,7aalpha,14alpha,14abeta))-, 10,17-Dioxo-beta-sparteine, (1R,2R,9R,10S)-7,15-diazatetracyclo(7.7.1.02,7.010,15)heptadecane-8,16-dione, 7,14-Methano-6H,13H-dipyrido[1,2-a:1',2'-e][1,5]diazocine-6,13-dione, dodecahydro-, [7R-(7.alpha.,7a.alpha.,14.alpha.,14a.beta.)]-, NS00094223 |
|---|---|
| Topological Polar Surface Area | 40.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-8,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H22N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUJFCCGYEMOGKQ-LPWJVIDDSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.514 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.745 |
| Compound Name | 10,17-Dioxosparteine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.168 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0272885999999994 |
| Inchi | InChI=1S/C15H22N2O2/c18-14-10-9-11(13-6-2-4-8-17(13)14)15(19)16-7-3-1-5-12(10)16/h10-13H,1-9H2/t10-,11-,12-,13+/m1/s1 |
| Smiles | C1CCN2[C@H](C1)[C@H]3C[C@@H](C2=O)[C@@H]4CCCCN4C3=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients