Eupatolide acetate
PubChem CID: 6436774
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| Compound Synonyms | Eupatolide acetate, EPITULIPINOLIDE, NSC 106405, NSC 142844, Cyclodeca(b)furan-2(3H)-one, 4-(acetyloxy)-3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aR-(3aR*,4R*,6E,10E,11aR*))-, 24164-13-4, AKOS032948139 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPNVKIZABMRHNR-ZUYWJZQFSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.015 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.74 |
| Compound Name | Eupatolide acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.0454258 |
| Inchi | InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6-,11-9- |
| Smiles | C/C/1=C/C2C(C(C/C(=C\CC1)/C)OC(=O)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Chamissonis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ambrosia Dumosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients