15-Hydroxy-7-oxodehydroabietic acid - ≥98% , CAS No.95416-25-4

CAS: 95416-25-4 Cat. No.: H935312 PubChem CID: 14017925

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CC12CCCC(C1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O

IUPAC Name

(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

InChIKey

MXPXAZNVQUWDFH-NSISKUIASA-N

INCHI

1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20-/m1/s1

Isomeri SMILES

C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O

PubChem CID

14017925

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 Aryl alkyl ketones Tertiary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Abietane diterpenoid - Diterpenoid - Hydrophenanthrene - Phenanthrene - Tetralin - Aryl alkyl ketone - Aryl ketone - Benzenoid - Tertiary alcohol - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic alcohol - 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: 330.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 330.183 Da
• Monoisotopic Mass: 330.183 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 554.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 95416-25-4. InChIKey MXPXAZNVQUWDFH-NSISKUIASA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.