Pisiferic Acid - ≥98% , CAS No.67494-15-9

CAS: 67494-15-9 Cat. No.: P160674 Fórmula: C₂₀H₂₈O₃ Peso molecular: 316.44 PubChem CID: 162209

GRADE & PURITY ≥98%

Synonyms

(4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid | 12-hydroxyabieta-8,11,13-trien-20-oic acid | (+)-pisiferic acid

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

(4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid | 12-hydroxyabieta-8,11,13-trien-20-oic acid | (+)-pisiferic acid

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C,Protected from light,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 508816325
• Sorrisos canónicos: CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O
• IUPAC Name: (4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
• InChIKey: ATHWSPHADLLZSS-PXNSSMCTSA-N
• INCHI: 1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1
• SMILES isoméricas: CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O
• RTECS: SF7325030
• PubChem CID: 162209
• Peso molecular: 316.44
• Reaxy-Rn: 2148306

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 Naphthalenecarboxylic acids Tetralins 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Abietane diterpenoid - Diterpenoid - Hydrophenanthrene - Phenanthrene - 1-naphthalenecarboxylic acid - 1-naphthalenecarboxylic acid or derivatives - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• External Descriptors: Diterpenoids (C20)

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

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Sensibilidade: Light Sensitive,Air Sensitive
• Rotação específica [α]: 177° (C=0.2,MeOH)
• Ponto de fusão (°C): 197 °C
• Peso molecular: 316.400 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 316.204 Da
• Monoisotopic Mass: 316.204 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 470.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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