Palmatrubine - analytical standard, ≥98%, Derived from green cow bile , CAS No.16176-68-4

CAS: 16176-68-4 Cat. No.: P724829 Molecular Weight: 338.38

GRADE & PURITY Analytical standard, ≥98%, Derived from green cow bile

Synonyms

9-Hydroxy-2,3,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

9-Hydroxy-2, 3, 10-trimethoxy-5, 6-dihydroisoquinolino[3, 2-a]isoquinolin-7-ium

Specifications & Purity

analytical standard, ≥98%, Derived from green cow bile

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)O
• IUPAC Name: 2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
• InChIKey: QBUIDYLGKMWNEA-UHFFFAOYSA-O
• INCHI: 1S/C20H19NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,8-11H,6-7H2,1-3H3/p+1
• Isomeric SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)O
• Alternate CAS: 16176-68-4
• Molecular Weight: 338.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Protoberberine alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Protoberberine alkaloids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Protoberberine alkaloids and derivatives
• Alternative Parents: Isoquinolines and derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protoberberine skeleton - Isoquinoline - Anisole - Phenol ether - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Benzenoid - Pyridinium - Pyridine - Heteroaromatic compound - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 338.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 338.139 Da
• Monoisotopic Mass: 338.139 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 1
• Complexity: 461.000
• 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