Tubotaiwine , CAS No.6711-69-9

CAS: 6711-69-9 Cat. No.: T941966 PubChem CID: 100004

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
• IUPAC Name: methyl 18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
• InChIKey: RLAKWLFUMAABBE-UHFFFAOYSA-N
• INCHI: 1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3
• Isómeros SMILES: CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
• CAS alternativo: 6711-69-9
• PubChem CID: 100004
• Número NSC: 306222
• Términos de entrada MeSH: condyfolan-16-carboxylic acid, 2,16-didehydro-, methyl ester;dihydrocondylocarpine;tubotaiwin;tubotaiwine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Strychnos alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Strychnos alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Strychnos alkaloids
• Alternative Parents: Aspidospermatan-type alkaloids Carbazoles Indolines Indolizidines Secondary alkylarylamines Aralkylamines Piperidines N-alkylpyrrolidines Benzenoids Vinylogous amides Enoate esters Methyl esters Trialkylamines Amino acids and derivatives Enamines Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aspidosperma alkaloid - Stemmadenine-skeleton - Carbazole - Indole or derivatives - Dihydroindole - Indolizidine - Aralkylamine - Secondary aliphatic/aromatic amine - Piperidine - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Vinylogous amide - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Secondary amine - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Enamine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organooxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.
• 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: 324.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 324.184 Da
• Monoisotopic Mass: 324.184 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 600.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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