9-Nitro-20(R)-camptothecin , CAS No.151636-74-7

CAS: 151636-74-7 Cat. No.: N1226080 Peso molecular: 393.3

Storage

Room temperature

Shipped In

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Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

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Nombres e identificadores

• Sonrisas canónicas: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5[N+](=O)[O-])N=C4C3=C2)O
• IUPAC Name: 19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• InChIKey: VHXNKPBCCMUMSW-UHFFFAOYSA-N
• INCHI: 1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3
• Peso molecular: 393.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Camptothecins

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Camptothecins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Camptothecins
• Alternative Parents: Nitroquinolines and derivatives Pyranopyridines Nitroaromatic compounds Pyridinones Benzenoids Tertiary alcohols Heteroaromatic compounds Carboxylic acid esters Lactones Lactams Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Carbonyl compounds Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Camptothecin - Nitroquinoline - Pyranopyridine - Quinoline - Nitroaromatic compound - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary alcohol - Carboxylic acid ester - Lactam - Lactone - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carbonyl group - Organic nitrogen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring).
• 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: 393.300 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 393.096 Da
• Monoisotopic Mass: 393.096 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 861.000
• 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