Epsilon-rhodomycinone - ≥95% , CAS No.21288-60-8

CAS: 21288-60-8 Cat. No.: E1006390 PubChem CID: 99207

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O
• IUPAC Name: methyl (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• InChIKey: PYFOXRACBORDCT-GOSXWKPOSA-N
• INCHI: 1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1
• 異性体SMILES: CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O
• 代替CAS番号: 21288-60-8
• PubChem CID: 99207
• MeSH用語: epsilon-Rhodomycinone;rhodomycinone

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthacenes
      • Subclass Tetracenequinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthacenes
• Subclass: Tetracenequinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracenequinones
• Alternative Parents: Anthracenecarboxylic acids Anthraquinones Naphthalenecarboxylic acids and derivatives Tetralins Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Tertiary alcohols Methyl esters Secondary alcohols Polyols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetracenequinone - Anthracene carboxylic acid - Anthracene carboxylic acid or derivatives - 1,4-anthraquinone - 9,10-anthraquinone - Anthracene - 1-naphthalenecarboxylic acid or derivatives - Tetralin - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Methyl ester - Tertiary alcohol - Vinylogous acid - Secondary alcohol - Ketone - Carboxylic acid ester - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alcohol - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.
• External Descriptors: polyphenol - methyl ester - carbopolycyclic compound - tetracenomycin - tetracenequinones

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

化学的性質と物理的性質

• 分子量: 428.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 428.111 Da
• Monoisotopic Mass: 428.111 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 768.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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