5,7-Dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-16,19-dione
PubChem CID: 5321447
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-16,19-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H27NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBRBSDOJAJXCKQ-UHFFFAOYSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.112 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.075 |
| Compound Name | 5,7-Dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-16,19-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 | -3.0485024 |
| Inchi | InChI=1S/C21H27NO2/c1-11-8-20-9-14(23)16-19(2)5-4-6-21(16)17(20)15(24)12(11)7-13(20)18(21)22(3)10-19/h12-13,16-18H,1,4-10H2,2-3H3 |
| Smiles | CC12CCCC34C1C(=O)CC56C3C(=O)C(CC5C4N(C2)C)C(=C)C6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients