Reutericyclin - ≥98% , CAS No.303957-69-9

CAS: 303957-69-9 Cat. No.: R1014425 PubChem CID: 54684555

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCC=CC(=O)N1C(C(=C(C1=O)C(=O)C)O)CC(C)C
• IUPAC Name: (2R)-4-acetyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
• InChIKey: GNGSBVNLHSNSDF-LPQFERQCSA-N
• INCHI: 1S/C20H31NO4/c1-5-6-7-8-9-10-11-12-17(23)21-16(13-14(2)3)19(24)18(15(4)22)20(21)25/h11-12,14,16,24H,5-10,13H2,1-4H3/b12-11+/t16-/m1/s1
• Isomeric SMILES: CCCCCCC/C=C/C(=O)N1[C@@H](C(=C(C1=O)C(=O)C)O)CC(C)C
• Alternate CAS: 303957-69-9
• PubChem CID: 54684555
• MeSH Entry Terms: reutericyclin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid imides
          • Level6 N-substituted carboxylic acid imides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid imides
• Direct Parent: N-substituted carboxylic acid imides
• Alternative Parents: Vinylogous acids Pyrrolines Dicarboximides Ketones Enols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Carboxylic acid imide, n-substituted - Dicarboximide - Pyrroline - Vinylogous acid - Ketone - Azacycle - Organoheterocyclic compound - Enol - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted carboxylic acid imides. These are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H).
• 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: 349.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 349.225 Da
• Monoisotopic Mass: 349.225 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1