9-Hydroxy-10-nitrocamptothecin - ≥95% , CAS No.104267-73-4

CAS: 104267-73-4 Cat. No.: H1322230 Formula: C₂₀H₁₅N₃O₇ Peso molecolare: 409.3

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5[N+](=O)[O-])O)N=C4C3=C2)O
• IUPAC Name: (19S)-19-ethyl-7,19-dihydroxy-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: DTZABKRGTMUGCV-FQEVSTJZSA-N
• INCHI: 1S/C20H15N3O7/c1-2-20(27)12-6-14-16-9(7-22(14)18(25)11(12)8-30-19(20)26)5-10-13(21-16)3-4-15(24)17(10)23(28)29/h3-6,24,27H,2,7-8H2,1H3/t20-/m0/s1
• Peso molecolare: 409.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Camptothecins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Camptothecins
• Alternative Parents: Nitroquinolines and derivatives Hydroxyquinolines Pyranopyridines Nitroaromatic compounds Pyridinones 1-hydroxy-2-unsubstituted 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 zwitterions Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Camptothecin - Nitroquinoline - Hydroxyquinoline - Quinoline - Pyranopyridine - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Pyridinone - Benzenoid - Pyridine - Tertiary alcohol - Heteroaromatic compound - Organic nitro compound - Lactone - Lactam - Carboxylic acid ester - C-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 - Organic nitrogen compound - Carbonyl group - Alcohol - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 409.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 409.091 Da
• Monoisotopic Mass: 409.091 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 893.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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