Cromoglicate lisetil , CAS No.110816-79-0

CAS: 110816-79-0 Cat. No.: C1345618 PubChem CID: 196639

Storage

Room temperature

Shipped In

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Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

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Noms et identifiants

• Sourires canoniques: CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)OC(=O)C(CCCCN)N
• IUPAC Name: ethyl 5-[2-[(2S)-2,6-diaminohexanoyl]oxy-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate
• InChIKey: NGJJDHCBOKNREV-FQEVSTJZSA-N
• INCHI: 1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/t20-/m0/s1
• Isomères SMILES: CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)OC(=O)[C@H](CCCCN)N
• CAS alternatif: 110816-79-0
• PubChem CID: 196639

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Chromones Tricarboxylic acids and derivatives Pyranones and derivatives Fatty acid esters Alkyl aryl ethers Benzenoids Vinylogous esters Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Chromone - Benzopyran - 1-benzopyran - Tricarboxylic acid or derivatives - Alkyl aryl ether - Fatty acid ester - Pyranone - Benzenoid - Pyran - Fatty acyl - Vinylogous ester - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Ether - Hydrocarbon derivative - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Primary amine - Carbonyl group - Organic oxygen compound - Amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 652.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 19
• Exact Mass: 652.227 Da
• Monoisotopic Mass: 652.227 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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