Dihydroartemisinate
PubChem CID: 25245484
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| Compound Synonyms | dihydroartemisinate, (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate, (11R)-dihydroartemisinate, CHEBI:143905 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C15H23O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYGAZEJXUVDYHI-DGTMBMJNSA-M |
| Fcsp3 | 0.8 |
| Logs | -3.365 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.17 |
| Compound Name | Dihydroartemisinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 235.17 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 235.17 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 235.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3549514 |
| Inchi | InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11-,12+,13+,14+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C(=O)[O-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients