[(E)-2-[(1S,5S,7R,8S,11R)-11-(2-methoxypropan-2-yl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 11351274
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-methoxypropan-2-yl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C26H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CVIBPCJGWXXHLP-FUMSGXPKSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.705 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.507 |
| Compound Name | [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-methoxypropan-2-yl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 444.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3363216000000016 |
| Inchi | InChI=1S/C26H36O6/c1-15(2)12-21(28)31-11-9-19-23-20(13-16(3)27)32-24(29)22(23)17-14-26(19,6)10-8-18(17)25(4,5)30-7/h9,11-12,17-20H,8,10,13-14H2,1-7H3/b11-9+/t17-,18+,19-,20-,26-/m0/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1C2=C([C@H]3C[C@@]1(CC[C@H]3C(C)(C)OC)C)C(=O)O[C@H]2CC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients