AG-G-59753 - ≥95% , CAS No.681001-30-9

CAS: 681001-30-9 Cat. No.: A1284694 Summenformel: C₁₉H₁₆O₃ Molekulargewicht: 292.33 PubChem CID: 11231645

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CC1CCC2=C(C1)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O

IUPAC Name

(3R)-8-hydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione

InChIKey

GEHDQJGXSHLDCP-SNVBAGLBSA-N

INCHI

1S/C19H16O3/c1-10-5-7-12-11(9-10)6-8-14-16(12)18(21)13-3-2-4-15(20)17(13)19(14)22/h2-4,6,8,10,20H,5,7,9H2,1H3/t10-/m1/s1

Isomere SMILES

C[C@@H]1CCC2=C(C1)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O

PubChem CID

11231645

Molekulargewicht

292.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Angucyclines

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Angucyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Angucyclines
• Alternative Parents: Anthraquinones Phenanthrenes and derivatives Tetralins Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Angucycline core - 9,10-anthraquinone - Anthraquinone - Anthracene - Phenanthrene - Tetralin - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Vinylogous acid - Ketone - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.
• 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: 292.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 292.11 Da
• Monoisotopic Mass: 292.11 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 485.000
• 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