[(E)-2-[(1S,5S,7R,8S,11S)-11-(2-methoxypropan-2-yl)-8-methyl-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 11166314
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-2-[(1S,5S,7R,8S,11S)-11-(2-methoxypropan-2-yl)-8-methyl-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C26H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTMBXTBPXJSKGF-XJJIBYQESA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.765 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.368 |
| Compound Name | [(E)-2-[(1S,5S,7R,8S,11S)-11-(2-methoxypropan-2-yl)-8-methyl-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.016527000000002 |
| Inchi | InChI=1S/C26H38O5/c1-16(2)12-23(28)30-11-9-21-24-19(15-31-22(24)13-17(3)27)18-14-26(21,6)10-8-20(18)25(4,5)29-7/h9,11-12,18,20-22H,8,10,13-15H2,1-7H3/b11-9+/t18-,20+,21+,22+,26+/m1/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1C2=C(CO[C@H]2CC(=O)C)[C@H]3C[C@@]1(CC[C@@H]3C(C)(C)OC)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 Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients