(1R,2S,3R,5R,6S,10S,16R,19R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13-ene-15,20-dione
PubChem CID: 162917875
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 | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,3R,5R,6S,10S,16R,19R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13-ene-15,20-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H27NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFPIZGFBLZMIAW-DOWKDYKNSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.221 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.684 |
| Compound Name | (1R,2S,3R,5R,6S,10S,16R,19R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13-ene-15,20-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 | -3.0233024000000004 |
| Inchi | InChI=1S/C21H27NO2/c1-11-9-22-10-13-4-3-12-7-16(23)14-5-6-21(18(12)14)19(24)15(11)8-17(22)20(13,21)2/h7,11,13-15,17-18H,3-6,8-10H2,1-2H3/t11-,13-,14+,15-,17-,18+,20-,21+/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC4=CC(=O)[C@H]5[C@H]4[C@@]6([C@]3([C@H]2C[C@H]1C6=O)C)CC5 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients