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

CAS: 67494-15-9 Cat. No.: P160674 Formule: C₂₀H₂₈O₃ Poids moléculaire: 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

Synonymes

(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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

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

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508816325

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Sensibilité: Light Sensitive,Air Sensitive
• Rotation spécifique [α]: 177° (C=0.2,MeOH)
• Point de fusion (°C): 197 °C
• Poids moléculaire: 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