N-[(2R,3S,4aS,8R,8aR)-8-chloro-2,4a-dihydroxy-8a-methyl-5-oxo-2,3,4,8-tetrahydrochromen-3-yl]dodec-2-enamide
PubChem CID: 163006555
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 95.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | N-[(2R,3S,4aS,8R,8aR)-8-chloro-2,4a-dihydroxy-8a-methyl-5-oxo-2,3,4,8-tetrahydrochromen-3-yl]dodec-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H34ClNO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOJDHHJUQBZUHA-HMNPXLOQSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.102 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.815 |
| Compound Name | N-[(2R,3S,4aS,8R,8aR)-8-chloro-2,4a-dihydroxy-8a-methyl-5-oxo-2,3,4,8-tetrahydrochromen-3-yl]dodec-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.213 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.213 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 428.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6306078 |
| Inchi | InChI=1S/C22H34ClNO5/c1-3-4-5-6-7-8-9-10-11-12-19(26)24-16-15-22(28)18(25)14-13-17(23)21(22,2)29-20(16)27/h11-14,16-17,20,27-28H,3-10,15H2,1-2H3,(H,24,26)/t16-,17+,20+,21-,22+/m0/s1 |
| Smiles | CCCCCCCCCC=CC(=O)N[C@H]1C[C@]2(C(=O)C=C[C@H]([C@@]2(O[C@H]1O)C)Cl)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Silicicola (Plant) Rel Props:Source_db:cmaup_ingredients