(+/-)-6-Acetonyldihydrochelerythrine , CAS No.443700

CAS: 443700 Cat. No.: A1251168 Molecular Weight: 405.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
• IUPAC Name: 1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one
• InChIKey: VGTQLFWIJIABSU-UHFFFAOYSA-N
• INCHI: 1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3
• Molecular Weight: 405.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Benzophenanthridine alkaloids
• Subclass: Dihydrobenzophenanthridine alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydrobenzophenanthridine alkaloids
• Alternative Parents: Phenanthridines and derivatives Naphthalenes Benzodioxoles Dialkylarylamines Anisoles Aralkylamines Alkyl aryl ethers Beta-amino ketones Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydrobenzophenanthridine alkaloid skeleton - Benzoquinoline - Phenanthridine - Naphthalene - Quinoline - Benzodioxole - Anisole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Alkyl aryl ether - Aralkylamine - Benzenoid - Beta-aminoketone - Tertiary amine - Ketone - Organoheterocyclic compound - Oxacycle - Azacycle - Acetal - Ether - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine 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: 405.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 405.158 Da
• Monoisotopic Mass: 405.158 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 643.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1