7-oxo-N-[(1R,2S,4S,5S,6R,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide
PubChem CID: 162859407
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 7-oxo-N-[(1R,2S,4S,5S,6R,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C21H31NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDPGWFYYYPWIAE-LDHQVTMLSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.545 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.548 |
| Compound Name | 7-oxo-N-[(1R,2S,4S,5S,6R,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.21 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 409.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7124698 |
| Inchi | InChI=1S/C21H31NO7/c1-2-3-5-8-12(23)9-6-4-7-10-14(24)22-13-11-21(28)19(27)15(16(13)25)17(26)18-20(21)29-18/h7,10,13,15-18,20,25-26,28H,2-6,8-9,11H2,1H3,(H,22,24)/t13-,15+,16-,17-,18-,20-,21-/m0/s1 |
| Smiles | CCCCCC(=O)CCCC=CC(=O)N[C@H]1C[C@]2([C@@H]3[C@@H](O3)[C@H]([C@@H]([C@H]1O)C2=O)O)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