Pancratistatin , CAS No.96203-70-2

CAS: 96203-70-2 Cat. No.: P1060559 PubChem CID: 441597

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.

Nombres e identificadores

• Sonrisas canónicas: C1OC2=C(O1)C(=C3C(=C2)C4C(C(C(C(C4O)O)O)O)NC3=O)O
• IUPAC Name: (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
• InChIKey: VREZDOWOLGNDPW-ALTGWBOUSA-N
• INCHI: 1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1
• Isómeros SMILES: C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O
• CAS alternativo: 96203-70-2,96281-31-1
• PubChem CID: 441597
• Número NSC: 349156
• Términos de entrada MeSH: pancratistatin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Amaryllidaceae alkaloids
      • Subclass Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Amaryllidaceae alkaloids
• Subclass: Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids
• Alternative Parents: Phenanthridines and derivatives Isoquinolones and derivatives Tetrahydroisoquinolines Benzodioxoles 1-hydroxy-4-unsubstituted benzenoids Cyclitols and derivatives Vinylogous acids Secondary carboxylic acid amides Secondary alcohols Lactams Polyols Acetals Azacyclic compounds Oxacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthridone-type amaryllidaceae alkaloid - Benzoquinoline - Phenanthridine - Isoquinolone - Quinoline - Tetrahydroisoquinoline - Benzodioxole - 1-hydroxy-4-unsubstituted benzenoid - Cyclitol or derivatives - Benzenoid - Vinylogous acid - Cyclic alcohol - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Lactam - Oxacycle - Azacycle - Organoheterocyclic compound - Acetal - Polyol - Carboxylic acid derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenanthridine- and phenanthridone-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids compounds based on the phenanthridine or the phenanthridone skeleton. Phenanthridone-type alkaloids have the highest oxygenated C ring in all Amaryllidaceae alkaloids, and they always show an amide group in ring B. On the contrary, alkaloids of the phenanthridine type often show completely aromatic ring system, occasionally with a methylation quaternary nitrogen atom.
• External Descriptors: citraconoyl group

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: 325.270 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 325.08 Da
• Monoisotopic Mass: 325.08 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 503.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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