Ataprost , CAS No.83997-19-7

CAS: 83997-19-7 Cat. No.: A997253 Molecular Weight: 348.48 PubChem CID: 6436122

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC(C1)C(C=CC2C(CC3C2CC(=CCCCC(=O)O)C3)O)O
• IUPAC Name: (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
• InChIKey: DKLGLHQHLFISGJ-YLBFUXKPSA-N
• INCHI: 1S/C21H32O4/c22-19(15-6-2-3-7-15)10-9-17-18-12-14(5-1-4-8-21(24)25)11-16(18)13-20(17)23/h5,9-10,15-20,22-23H,1-4,6-8,11-13H2,(H,24,25)/b10-9+,14-5+/t16-,17+,18-,19+,20+/m0/s1
• Isomeric SMILES: C1CCC(C1)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2C/C(=C/CCCC(=O)O)/C3)O)O
• PubChem CID: 6436122
• Molecular Weight: 348.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Eicosanoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Eicosanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Prostaglandins and related compounds
• Alternative Parents: Bicyclic monoterpenoids Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Hydroxy fatty acids Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Prostaglandin skeleton - Bicyclic monoterpenoid - Monoterpenoid - Medium-chain hydroxy acid - Medium-chain fatty acid - Hydroxy fatty acid - Cyclic alcohol - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Alcohol - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
• 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: 348.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 348.23 Da
• Monoisotopic Mass: 348.23 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 518.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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