Cepharadione A - ≥98% , CAS No.55610-01-0

CAS: 55610-01-0 Cat. No.: C1060466 PubChem CID: 94577

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O
• IUPAC Name: 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione
• InChIKey: RZIGKFTVXWUUCX-UHFFFAOYSA-N
• INCHI: 1S/C18H11NO4/c1-19-12-6-9-4-2-3-5-10(9)15-14(12)11(16(20)18(19)21)7-13-17(15)23-8-22-13/h2-7H,8H2,1H3
• Isomere SMILES: CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O
• Alternative CAS-Nummer: 55610-01-0
• PubChem CID: 94577
• NSC-Nummer: 650435
• MeSH-Eintrag: cepharadione A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Klasse Aporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Klasse: Aporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aporphines
• Alternative Parents: Phenanthrenes and derivatives Benzoquinolines Hydroquinolones Isoquinolones and derivatives Hydroquinolines Naphthalenes Benzodioxoles Pyridinones Heteroaromatic compounds Lactams Acetals Oxacyclic compounds Azacyclic compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aporphine - Benzoquinoline - Phenanthrene - Dihydroquinolone - Isoquinolone - Dihydroquinoline - Isoquinoline - Naphthalene - Quinoline - Benzodioxole - Pyridinone - Benzenoid - Pyridine - Heteroaromatic compound - Lactam - Oxacycle - Azacycle - Organoheterocyclic compound - Acetal - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 305.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 305.069 Da
• Monoisotopic Mass: 305.069 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 549.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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