Aranotin , CAS No.19885-51-9

CAS: 19885-51-9 Cat. No.: A1270046 분자식: C₂₀H₁₈N₂O₇S₂ 분자량: 462.5

Storage

Room temperature

Shipped In

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Specifications

보관 조건

Room temperature

배송

Normal

작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: 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
• 분자량: 462.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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