Macrocarpal E - ≥96% , CAS No.142628-54-4

CAS: 142628-54-4 Cat. No.: M1015628 PubChem CID: 454461

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Pureté

≥96%

Noms et identifiants

• Sourires canoniques: CC1CCC(C2(C1=CC(CC2)C(C)(C)O)C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
• IUPAC Name: 2,4,6-trihydroxy-5-[1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde
• InChIKey: XJNGQIYBMXBCRU-UHFFFAOYSA-N
• INCHI: 1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3
• Isomères SMILES: CC1CCC(C2(C1=CC(CC2)C(C)(C)O)C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
• CAS alternatif: 142628-54-4
• PubChem CID: 454461

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• Alternative Parents: Acylphloroglucinols and derivatives Hydroxybenzaldehydes Benzoyl derivatives Vinylogous acids Tertiary alcohols Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid - Acylphloroglucinol derivative - Benzenetriol - Hydroxybenzaldehyde - Phloroglucinol derivative - Benzaldehyde - Benzoyl - Aryl-aldehyde - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Tertiary alcohol - Polyol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aldehyde - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
• 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

• Poids moléculaire: 472.600 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 472.282 Da
• Monoisotopic Mass: 472.282 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 753.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1