6-Hydroxy Bexarotene - ≥95% , CAS No.368451-07-4

CAS: 368451-07-4 Cat. No.: H1022080 PubChem CID: 10067357

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CC(C2(C)C)O)(C)C
• IUPAC Name: 4-[1-(6-hydroxy-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
• InChIKey: WTWGVKDCAJSUBZ-UHFFFAOYSA-N
• INCHI: 1S/C24H28O3/c1-14-11-20-19(23(3,4)13-21(25)24(20,5)6)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12,21,25H,2,13H2,1,3-6H3,(H,26,27)
• SMILES isoméricas: CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CC(C2(C)C)O)(C)C
• CAS alternativo: 368451-07-4
• PubChem CID: 10067357

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Retinoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Retinoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Retinoids
• Alternative Parents: Sesquiterpenoids Tetralins Benzoic acids Styrenes Benzoyl derivatives Secondary alcohols Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Bexarotene - Sesquiterpenoid - Bisabolane sesquiterpenoid - Tetralin - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Styrene - Monocyclic benzene moiety - Benzenoid - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Alcohol - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives 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

Propriedades químicas e físicas

• Peso molecular: 364.500 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 364.204 Da
• Monoisotopic Mass: 364.204 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 582.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1