Panduratin A - Moligand™, ≥98% , CAS No.89837-52-5

CAS: 89837-52-5 Cat. No.: P1023844 Peso molecular: 406.51

GRADE & PURITY Moligand™, ≥98%

Synonyms

Panduratin | rel-(2,6-Dihydroxy-4-methoxyphenyl)[(1R,2S,6R)-3-methyl-2-(3-methyl-2-buten-1-yl)-6-phenyl-3-cyclohexen-1-yl]methanone | (2,6-dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone | Methan

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Panduratin | rel-(2, 6-Dihydroxy-4-methoxyphenyl)[(1R, 2S, 6R)-3-methyl-2-(3-methyl-2-buten-1-yl)-6-phenyl-3-cyclohexen-1-yl]methanone | (2, 6-dihydroxy-4-methoxyphenyl)-[(1R, 2S, 6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone | Methan

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CCC(C(C1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3
• IUPAC Name: (2,6-dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
• InChIKey: LYDZCXVWCFJAKQ-ZFGGDYGUSA-N
• INCHI: 1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1
• Isómeros SMILES: CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3
• CAS alternativo: 89837-52-5
• Términos de entrada MeSH: panduratin A
• Peso molecular: 406.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Alkyl-phenylketones Monocyclic monoterpenoids Methoxyphenols Aromatic monoterpenoids Resorcinols Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Alkyl-phenylketone - Methoxyphenol - Monocyclic monoterpenoid - Monoterpenoid - Aromatic monoterpenoid - Phenylketone - Benzoyl - Phenoxy compound - Phenol ether - Resorcinol - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• External Descriptors: diarylheptanoid

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

Propiedades químicas y físicas

• Peso molecular: 406.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 406.214 Da
• Monoisotopic Mass: 406.214 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 629.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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