Homochelidonine - ≥95% , CAS No.476-33-5

CAS: 476-33-5 Cat. No.: H1328445 Molecular Weight: 369.41 PubChem CID: 164609

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4CC3O)OCO5
• IUPAC Name: (4bR,5S,11bS)-1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol
• InChIKey: MADYLZJCRKUBIK-RYGJVYDSSA-N
• INCHI: 1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1
• Isomeric SMILES: CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5
• PubChem CID: 164609
• Molecular Weight: 369.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Benzophenanthridine alkaloids
      • Subclass Hexahydrobenzophenanthridine alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Benzophenanthridine alkaloids
• Subclass: Hexahydrobenzophenanthridine alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexahydrobenzophenanthridine alkaloids
• Alternative Parents: Phenanthridines and derivatives Tetralins Tetrahydroisoquinolines Benzodioxoles Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Secondary alcohols Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hexahydrobenzophenanthridine alkaloid skeleton - Benzoquinoline - Phenanthridine - Quinoline - Tetrahydroisoquinoline - Tetralin - Benzodioxole - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Tertiary amine - Secondary alcohol - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Oxacycle - Acetal - Ether - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety.
• External Descriptors: benzophenanthridine alkaloid

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

• Molecular Weight: 369.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 369.158 Da
• Monoisotopic Mass: 369.158 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 547.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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