Isoacitretin - ≥95% , CAS No.69427-46-9

CAS: 69427-46-9 Cat. No.: I1046282 Formule: C₂₁H₂₆O₃ Poids moléculaire: 326.43 PubChem CID: 6437841

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC
• IUPAC Name: (2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
• InChIKey: IHUNBGSDBOWDMA-UGOGCBOOSA-N
• INCHI: 1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12-
• Isomères SMILES: CC1=CC(=C(C(=C1/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C)C)C)OC
• PubChem CID: 6437841
• Poids moléculaire: 326.43

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 Styrenes Phenoxy compounds Methoxybenzenes Medium-chain fatty acids Anisoles Methyl-branched fatty acids Alkyl aryl ethers Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retinoic acid - Retinoid skeleton - Sesquiterpenoid - Cyclofarsesane sesquiterpenoid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Medium-chain fatty acid - Styrene - Alkyl aryl ether - Branched fatty acid - Methyl-branched fatty acid - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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: acitretin

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

• Poids moléculaire: 326.400 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 326.188 Da
• Monoisotopic Mass: 326.188 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 539.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1