Acetylcephalotaxine , CAS No.24274-60-0

CAS: 24274-60-0 Cat. No.: A1011276 PubChem CID: 285345

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4
• IUPAC Name: (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) acetate
• InChIKey: WZFZRXGNVSHCOI-UHFFFAOYSA-N
• INCHI: 1S/C20H23NO5/c1-12(22)26-19-17(23-2)10-20-5-3-6-21(20)7-4-13-8-15-16(25-11-24-15)9-14(13)18(19)20/h8-10,18-19H,3-7,11H2,1-2H3
• Isomeric SMILES: CC(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4
• Alternate CAS: 24274-60-0
• PubChem CID: 285345
• NSC Number: 142199

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Cephalotaxus alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cephalotaxus alkaloids
• Alternative Parents: Benzazepines Benzodioxoles Aralkylamines Azepines Benzenoids N-alkylpyrrolidines Carboxylic acid esters Trialkylamines Amino acids and derivatives Acetals Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalotaxine - Cephalotaxus alkaloid skeleton - Benzazepine - Benzodioxole - Azepine - Aralkylamine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Oxacycle - Organoheterocyclic compound - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cephalotaxus alkaloids. These are alkaloids with a structure based on the cephalotaxine skeleton, a tetracyclic 1,3-benzodioxole-containing compound which arises from the skeletal rearrangement of the hydroaromatic component of the Erythrina group.
• 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

• Molecular Weight: 357.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 357.158 Da
• Monoisotopic Mass: 357.158 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 621.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1