5,7-Dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-3,16-dione
PubChem CID: 73804020
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-3,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C21H27NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSVCVUWEQFJJRW-UHFFFAOYSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.519 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.755 |
| Compound Name | 5,7-Dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-3,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7713023999999997 |
| Inchi | InChI=1S/C21H27NO2/c1-11-6-20-9-15(24)17-19(2)7-13(23)8-21(17)16(20)5-12(11)4-14(20)18(21)22(3)10-19/h12,14,16-18H,1,4-10H2,2-3H3 |
| Smiles | CC12CC(=O)CC34C1C(=O)CC56C3CC(CC5C4N(C2)C)C(=C)C6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients