Acetoxyparthenolide
PubChem CID: 54598331
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| Compound Synonyms | ACETOXYPARTHENOLIDE, LIPIFEROLIDE, 41059-80-7, [(7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate, 8.beta.-Acetoxy-parthenolide, (1aR,4E,7R,7aR,10aS,10bR)-7-Acetoxy-2,3,6,7,7a,8,10a,10b-octahydro-1a,5-dimethyl-8-methyleneoxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, NSC251676, AKOS032948483, NSC-251676 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ODYJJNFWFYUXSS-RMKNXTFCSA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Acetoxyparthenolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8233196 |
| Inchi | InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+ |
| Smiles | C/C/1=C\CCC2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(=O)O3)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients