N-[(1S,2S,4S,5S,6S,7R,8S)-1,7-dihydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide
PubChem CID: 162872773
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | N-[(1S,2S,4S,5S,6S,7R,8S)-1,7-dihydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H35NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGVOKQVCWJVGRH-UABMARDYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.602 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.965 |
| Compound Name | N-[(1S,2S,4S,5S,6S,7R,8S)-1,7-dihydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.246 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 409.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4989426000000003 |
| Inchi | InChI=1S/C22H35NO6/c1-3-4-5-6-7-8-9-10-11-12-15(24)23-14-13-22(27)20(26)16(17(14)25)18(28-2)19-21(22)29-19/h11-12,14,16-19,21,25,27H,3-10,13H2,1-2H3,(H,23,24)/t14-,16-,17-,18-,19-,21-,22+/m0/s1 |
| Smiles | CCCCCCCCCC=CC(=O)N[C@H]1C[C@@]2([C@@H]3[C@@H](O3)[C@H]([C@H]([C@H]1O)C2=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Silicicola (Plant) Rel Props:Source_db:cmaup_ingredients