7-Oxodehydroabietinol , CAS No.33980-71-1

CAS: 33980-71-1 Cat. No.: O974333 PubChem CID: 15715176

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)CO)C
• IUPAC Name: (1R,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
• InChIKey: PRZSMDYEVUSNJM-SLFFLAALSA-N
• INCHI: 1S/C20H28O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,18,21H,5,8-9,11-12H2,1-4H3/t18-,19-,20+/m0/s1
• Isomeri SMILES: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)CO)C
• CAS alternativo: 33980-71-1
• PubChem CID: 15715176

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Hydrophenanthrenes Tetralins Cumenes Aryl alkyl ketones Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Abietane diterpenoid - Diterpenoid - Hydrophenanthrene - Phenanthrene - Tetralin - Cumene - Aryl ketone - Aryl alkyl ketone - Benzenoid - Ketone - Primary alcohol - Organooxygen compound - Alcohol - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 300.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 300.209 Da
• Monoisotopic Mass: 300.209 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 443.000
• 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