Caprooyl Phytosphingosine , CAS No.249728-94-7

CAS: 249728-94-7 Cat. No.: C1247733 Formule: C₂₄H₄₉NO₄ Poids moléculaire: 415.6

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Noms et identifiants

• Sourires canoniques: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCC)O)O
• IUPAC Name: N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide
• InChIKey: DAAZGMWCIAIMCL-ZDXQCDESSA-N
• INCHI: 1S/C24H49NO4/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(27)24(29)21(20-26)25-23(28)19-16-6-4-2/h21-22,24,26-27,29H,3-20H2,1-2H3,(H,25,28)/t21-,22+,24-/m0/s1
• Poids moléculaire: 415.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Sphingolipids
      • Subclass Ceramides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Sphingolipids
• Subclass: Ceramides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phytoceramides
• Alternative Parents: N-acyl amines Secondary carboxylic acid amides Secondary alcohols Polyols Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-4-hydroxysphinganine - Fatty amide - N-acyl-amine - Fatty acyl - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid derivative - Polyol - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Carbonyl group - Primary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 415.600 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 21
• Exact Mass: 415.366 Da
• Monoisotopic Mass: 415.366 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 365.000
• 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