Colchiceinamid , CAS No.3123-89-5

CAS: 3123-89-5 Cat. No.: C1318419 Formule: C₂₁H₂₄N₂O₅ Poids moléculaire: 384.4

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Specifications

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Noms et identifiants

• Sourires canoniques: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N)OC)OC)OC
• IUPAC Name: N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• InChIKey: JWDFWIZNGSOUGC-INIZCTEOSA-N
• INCHI: 1S/C21H24N2O5/c1-11(24)23-16-8-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-7-15(22)17(25)10-14(13)16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,22,25)(H,23,24)/t16-/m0/s1
• Poids moléculaire: 384.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbon derivatives
    • Classe Tropones

• Kingdom: Organic compounds
• Superclass: Hydrocarbon derivatives
• Classe: Tropones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropones
• Alternative Parents: Anisoles Alkyl aryl ethers Acetamides Secondary carboxylic acid amides Cyclic ketones Amino acids and derivatives Primary amines Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anisole - Tropone - Alkyl aryl ether - Benzenoid - Acetamide - Amino acid or derivatives - Carboxamide group - Cyclic ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tropones. These are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.
• 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: 384.400 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 384.169 Da
• Monoisotopic Mass: 384.169 Da
• Topological Polar Surface Area: 99.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 726.000
• 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