Deacetylpseudolaric acid A , CAS No.82508-37-0

CAS: 82508-37-0 Cat. No.: D1005263 PubChem CID: 11977243

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CCC23CCC(C2(CC1)O)C(OC3=O)(C)C=CC=C(C)C(=O)O
• IUPAC Name: (2E,4E)-5-[(1R,7S,8R,9R)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
• InChIKey: MQOMHFMKUJFDBH-SWRVIOJRSA-N
• INCHI: 1S/C20H26O5/c1-13-6-10-19-11-8-15(20(19,24)12-7-13)18(3,25-17(19)23)9-4-5-14(2)16(21)22/h4-6,9,15,24H,7-8,10-12H2,1-3H3,(H,21,22)/b9-4+,14-5+/t15-,18+,19+,20-/m0/s1
• Isomeric SMILES: CC1=CC[C@]23CC[C@H]([C@]2(CC1)O)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O
• Alternate CAS: 82508-37-0
• PubChem CID: 11977243

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene lactones
• Alternative Parents: Sphenolobane diterpenoids Medium-chain fatty acids Delta valerolactones Heterocyclic fatty acids Hydroxy fatty acids Methyl-branched fatty acids Oxepanes Unsaturated fatty acids Dicarboxylic acids and derivatives Oxanes Tertiary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Carboxylic acids Oxacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpenoid - Prenyldaucane diterpenoid - Diterpene lactone - Caprolactone - Medium-chain fatty acid - Delta_valerolactone - Hydroxy fatty acid - Heterocyclic fatty acid - Oxepane - Branched fatty acid - Methyl-branched fatty acid - Delta valerolactone - Oxane - Dicarboxylic acid or derivatives - Unsaturated fatty acid - Fatty acyl - Fatty acid - Cyclic alcohol - Tertiary alcohol - Carboxylic acid ester - Lactone - Organoheterocyclic compound - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 346.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 346.178 Da
• Monoisotopic Mass: 346.178 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 703.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1