Peroxyparthenolide
PubChem CID: 325148
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| Compound Synonyms | NSC293108, 64845-91-6, PEROXYPARTHENOLIDE, DTXSID60315203, NSC-293108 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroperoxy-4-methyl-8,12-dimethylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVTLWUXRARHGCA-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.618 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.401 |
| Compound Name | Peroxyparthenolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.343584 |
| Inchi | InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(16)18-12(10)13-15(3,19-13)7-6-11(8)20-17/h10-13,17H,1-2,4-7H2,3H3 |
| Smiles | CC12CCC(C(=C)CCC3C(C1O2)OC(=O)C3=C)OO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients