Pinusolide - ≥98% , CAS No.31685-80-0

CAS: 31685-80-0 Cat. No.: P1049870 PubChem CID: 161721

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)OC
• IUPAC Name: methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• InChIKey: WTKBZJAWPZXKJU-NLEAXPPASA-N
• INCHI: 1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1
• Isómeros SMILES: C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC
• CAS alternativo: 31685-80-0
• PubChem CID: 161721
• Términos de entrada MeSH: pinusolide

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene lactones
• Alternative Parents: Colensane and clerodane diterpenoids Dicarboxylic acids and derivatives Butenolides Methyl esters Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene lactone - Clerodane diterpenoid - Diterpenoid - 2-furanone - Dicarboxylic acid or derivatives - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
• External Descriptors: diterpene lactone

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: 346.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 346.214 Da
• Monoisotopic Mass: 346.214 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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