Drupacine , CAS No.49686-57-9

CAS: 49686-57-9 Cat. No.: D1238280 PubChem CID: 21586622

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: COC12CC34CCCN3CC(O1)C5=CC6=C(C=C5C4C2O)OCO6
• IUPAC Name: (1R,11S,12S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol
• InChIKey: KYTDBKDWDOVRLJ-FLXSYLCISA-N
• INCHI: 1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14-,15+,16-,17-,18+/m0/s1
• Isómeros SMILES: CO[C@]12C[C@]34CCCN3C[C@H](O1)C5=CC6=C(C=C5[C@@H]4[C@@H]2O)OCO6
• CAS alternativo: 49686-57-9
• PubChem CID: 21586622
• Términos de entrada MeSH: drupacine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Cephalotaxus alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cephalotaxus alkaloids
• Alternative Parents: Benzazepines Benzodioxoles Ketals Azepines Aralkylamines 1,4-oxazepines N-alkylpyrrolidines Benzenoids Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalotaxine - Cephalotaxus alkaloid skeleton - Benzazepine - Benzodioxole - Para-oxazepine - Azepine - Ketal - Aralkylamine - Benzenoid - N-alkylpyrrolidine - Cyclic alcohol - Pyrrolidine - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Oxacycle - Acetal - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 331.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 331.142 Da
• Monoisotopic Mass: 331.142 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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