≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
8-Oxoepiberberine is an alkaloid metabolite in the plasma after oral administration of Zuojin formula, a traditional chinese medicine used to treat gastrointestinal disease.
Form:Solid
| Canonical Smiles | COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C5=C(C=C4)OCO5)OC |
|---|---|
| IUPAC Name | 16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,12,14,16,18-heptaen-2-one |
| InChIKey | PJTYPIGQKDTERS-UHFFFAOYSA-N |
| INCHI | 1S/C20H17NO5/c1-23-16-8-11-5-6-21-14(13(11)9-17(16)24-2)7-12-3-4-15-19(26-10-25-15)18(12)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3 |
| Isomeric SMILES | COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C5=C(C=C4)OCO5)OC |
| PubChem CID | 12799036 |
| MeSH Entry Terms | 16,17-dimethoxy-5,7-dioxa-1-azapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,12,14,16,18-heptaen-2-one;oxyepiberberine |
| Molecular Weight | 351.35 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Isoquinolones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolones and derivatives |
| Alternative Parents | Benzodioxoles Anisoles Pyridinones Alkyl aryl ethers Vinylogous esters Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Benzodioxole - Anisole - Alkyl aryl ether - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous ester - Lactam - Oxacycle - Acetal - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
| External Descriptors | Not available |
| Solubility | DMSO : 16.67 mg/mL (47.45 mM; ultrasonic and warming and heat to 60°C) |
|---|---|
| Molecular Weight | 351.400 g/mol |
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 351.111 Da |
| Monoisotopic Mass | 351.111 Da |
| Topological Polar Surface Area | 57.200 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 607.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
