Casanthranol - analytical standard , CAS No.8024-48-4

CAS: 8024-48-4 Cat. No.: C351484 Formule: C₂₁H₂₂O₁₀ Poids moléculaire: 434.4

GRADE & PURITY Analytical standard

Synonyms

Casanthranol | 4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl hexopyranoside | CHEBI:168111 | 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one | AKOS026749943

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

Casanthranol | 4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl hexopyranoside | CHEBI:168111 | 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one | AKOS026749943

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Étalon d'analyse

Noms et identifiants

• Pubchem Sid: 528776730
• Sourires canoniques: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2OC4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
• IUPAC Name: 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
• InChIKey: CPUHNROBVJNNPW-UHFFFAOYSA-N
• INCHI: 1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)20(10)31-21-19(29)18(28)16(26)13(7-23)30-21/h1-5,13,16,18-26,28-29H,6-7H2
• Isomères SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2OC4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
• Poids moléculaire: 434.4
• Reaxy-Rn: 25496345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25496345&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Hexoses O-glycosyl compounds Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monosaccharide - Oxane - Vinylogous acid - Ketone - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Aromatic alcohol - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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

Propriétés chimiques et physiques

• Point de fusion (°C): 120° C
• Poids moléculaire: 434.400 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 434.121 Da
• Monoisotopic Mass: 434.121 Da
• Topological Polar Surface Area: 177.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 646.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 6
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1