9-Epiartemisinin
PubChem CID: 821423
Connections displayed (default: 10).
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| Compound Synonyms | 9-epi-Artemisinin, 113472-97-2, 11-epi-Artemisinin, 9-Epiartemisinin, (+)-9-Epiartemisinin, 9-epi-Artemisinin [WHO-IP], 0474Z7MDH1, UNII-0474Z7MDH1, DTXSID70356309, (1R,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one, (3R,5aS,6R,8aS,9S,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one, 3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9S,12S,12aR)-, 3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10(3H)-ONE, OCTAHYDRO-3,6,9-TRIMETHYL-, (3R-(3.ALPHA.,5A.BETA.,6.BETA.,8A.BETA.,9.BETA.,12.BETA.,12AR*))-, 3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3R-(3alpha,5abeta,6beta,8abeta,9beta,12beta,12ar*))-, Artemisinin Impurity B, epi-artemisinin, (1R,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo(10.3.1.04,13.08,13)hexadecan-10-one, (3R,5aS,6R,8aS,9S,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, (+)-9-Epiartemisinin, 11-epi-Artemisinin, , CHEMBL2111908, DTXCID40307368, CCG-36439, FE22717, G76625, (3R,5aS,6R,8aS,9S,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, (+)-9-Epiartemisinin, 11-epi-artemisinin |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | BLUAFEHZUWYNDE-DWIPZSBTSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | 9-Epiartemisinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4S,5R,8S,9S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| 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]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C |
| Xlogp | 2.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O5 |
- 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