CID 5458876
PubChem CID: 5458876
Connections displayed (default: 10).
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| Compound Synonyms | Artemisinine, 63968-64-9, NSC369397, NCGC00160207-01, CHEMBL9903, NCGC00160207-02, (5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,5R,8S,9R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLUAFEHZUWYNDE-GEURJLFFSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.615 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.322 |
| Compound Name | CID 5458876 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4174831999999995 |
| Inchi | InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15?/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3C24[C@H]1CCC(O3)(OO4)C)C |
| Nring | 5.0 |
| 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