Dechloro ethylcloprostenolamide , CAS No.951319-59-8

CAS: 951319-59-8 Cat. No.: D1238977 Peso molecular: 417.5

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC=C2)O)O)O
• IUPAC Name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
• InChIKey: QDQJVWZWVBSDQO-YJDFRJIGSA-N
• INCHI: 1S/C24H35NO5/c1-2-25-24(29)13-9-4-3-8-12-20-21(23(28)16-22(20)27)15-14-18(26)17-30-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,26-28H,2,4,9,12-13,16-17H2,1H3,(H,25,29)/b8-3-,15-14+/t18-,20-,21-,22+,23-/m1/s1
• Peso molecular: 417.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Eicosanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Prostaglandins and related compounds
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers N-acyl amines Cyclopentanols Secondary carboxylic acid amides Cyclic alcohols and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Prostaglandin skeleton - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Cyclopentanol - Benzenoid - Fatty amide - N-acyl-amine - Cyclic alcohol - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 417.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 417.252 Da
• Monoisotopic Mass: 417.252 Da
• Topological Polar Surface Area: 99.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 544.000
• 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