4-Hydroxy-6-methyl-3,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID: 53394331
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-6-methyl-3,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPZOVUTUYMWIOY-UHFFFAOYSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -3.702 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.92 |
| Compound Name | 4-Hydroxy-6-methyl-3,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.437503600000002 |
| Inchi | InChI=1S/C30H44O4/c1-18(2)11-10-16-29(9)22(14-12-19(3)4)17-24-25(31)23(15-13-20(5)6)27(33)30(29,28(24)34)26(32)21(7)8/h11-13,21-22,24,33H,10,14-17H2,1-9H3 |
| Smiles | CC(C)C(=O)C12C(=O)C(CC(C1(C)CCC=C(C)C)CC=C(C)C)C(=O)C(=C2O)CC=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Elodeoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hypericum Erectum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hypericum Faberi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hypericum Sampsonii (Plant) Rel Props:Source_db:cmaup_ingredients