(1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID: 134152692
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| Compound Synonyms | CHEMBL3977125 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C33H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMQZFXYNUWSRBT-MWGJFANYSA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -6.184 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.186 |
| Compound Name | (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.692609800000002 |
| Inchi | InChI=1S/C33H40O4/c1-20(2)14-15-24-18-32-19-25(22(5)6)37-29(32)26(27(34)23-12-10-9-11-13-23)28(35)33(30(32)36,31(24,7)8)17-16-21(3)4/h9-14,16,24-25H,5,15,17-19H2,1-4,6-8H3/t24-,25+,32+,33+/m1/s1 |
| Smiles | CC(=CC[C@@H]1C[C@]23C[C@H](OC2=C(C(=O)[C@@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC=CC=C4)C(=C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients