3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, decahydro-10-methoxy-3,6,9-trimethyl-, radical ion(1-), (3R,5aS,6R,8aS,9R,10S,12R,12aR)-
PubChem CID: 500199
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| Compound Synonyms | alpha-Artemether, 71963-77-4, 10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane, 80581-45-9, 943595-08-2, 3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin, decahydro-10-methoxy-3,6,9-trimethyl-, radical ion(1-), (3R,5aS,6R,8aS,9R,10S,12R,12aR)-, 3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, decahydro-10-methoxy-3,6,9-trimethyl-, radical ion(1-), (3R,5aS,6R,8aS,9R,10S,12R,12aR)-, SCHEMBL3991989, CHEMBL3190493, DTXSID10860935, SXYIRMFQILZOAM-UHFFFAOYSA-N, 3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin,decahydro-10-(methoxy-d3)-3,6,9-trimethyl-,[3R-(3a,5ab,6b,8ab,9a,10b,12b,12aR*)]-, BCP13289, TDA78785, AS-13775, EN300-296110, .beta.-Methylether of 11-epi-dihydroartemisinin, 10-Methoxy-3,6,9-trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepine, 10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C16H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXYIRMFQILZOAM-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.677 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.149 |
| Synonyms | a-Artemether, Α-artemether, O Methyldihydroartemisinine, Artemether, (3R-(3alpha,5abeta,6alpha,8abeta,9alpha,10beta,12beta,12ar*))-isomer, Artemether, (3R-(3alpha,5abeta,6beta,8aalpha,9alpha,10beta,12beta,12ar*))-isomer, Artemether, (3R-(3alpha,5abeta,6beta,8abeta,9alpha,10alpha,12beta,12ar*))-isomer, beta-Arthemeter, O-Methyldihydroartemisinine, beta Arthemeter, alpha Artemether, Artenam |
| Compound Name | 3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, decahydro-10-methoxy-3,6,9-trimethyl-, radical ion(1-), (3R,5aS,6R,8aS,9R,10S,12R,12aR)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.8478498 |
| Inchi | InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3 |
| Smiles | CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Artemisinins |
- 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