Aranotin , CAS No.19885-51-9

CAS: 19885-51-9 Cat. No.: A1270046 Fórmula: C₂₀H₁₈N₂O₇S₂ Peso molecular: 462.5

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Tipo de ação

INHIBITOR

Nomes e identificadores

• Sorrisos canónicos: CC(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)[C@]45CC6=COC=C[C@@H]([C@H]6N4C(=O)[C@@]3(C2)SS5)O
• IUPAC Name: [(1R,4S,5S,12R,15S,16S)-16-hydroxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl] acetate
• InChIKey: HXWOWBFXYUFFKS-PSJNWGMYSA-N
• INCHI: 1S/C20H18N2O7S2/c1-10(23)29-14-3-5-28-9-12-7-20-17(25)21-15-11(8-27-4-2-13(15)24)6-19(21,30-31-20)18(26)22(20)16(12)14/h2-5,8-9,13-16,24H,6-7H2,1H3/t13-,14-,15-,16-,19+,20+/m0/s1
• Peso molecular: 462.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines
        • Level5 Dioxopiperazines
          • Level6 2,5-dioxopiperazines
            • Level7 Thiodioxopiperazines
              • Level8 Epipolythiodioxopiperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Dioxopiperazines - 2,5-dioxopiperazines - Thiodioxopiperazines
• Direct Parent: Epipolythiodioxopiperazines
• Alternative Parents: Alpha amino acids and derivatives N-alkylpiperazines Dithiazinanes Tertiary carboxylic acid amides Pyrrolidines Secondary alcohols Carboxylic acid esters Lactams Organic disulfides Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Epipolythiodioxopiperazine - N-alkylpiperazine - Dithiazinane - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactam - Organic disulfide - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as epipolythiodioxopiperazines. These are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges.
• 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

Propriedades químicas e físicas

• Peso molecular: 462.500 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 462.056 Da
• Monoisotopic Mass: 462.056 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 1040.000
• 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