Erysotrine , CAS No.27740-43-8

CAS: 27740-43-8 Cat. No.: E1345727 PubChem CID: 442219

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Specifications

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Expédié en

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Noms et identifiants

• Sourires canoniques: COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1
• IUPAC Name: (2R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline
• InChIKey: WXVSPYOOFCCEII-KXBFYZLASA-N
• INCHI: 1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1
• Isomères SMILES: CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1
• CAS alternatif: 27740-43-8
• PubChem CID: 442219

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Erythrina alkaloids
      • Subclass Erythrinanes

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Erythrina alkaloids
• Subclass: Erythrinanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Erythrinanes
• Alternative Parents: Tetrahydroisoquinolines Indoles and derivatives Anisoles Aralkylamines Alkyl aryl ethers Pyrrolines Trialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Erythrinane skeleton - Tetrahydroisoquinoline - Indole or derivatives - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Pyrroline - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Ether - Dialkyl ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof.
• External Descriptors: Isoquinoline alkaloids

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: 313.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 313.168 Da
• Monoisotopic Mass: 313.168 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 517.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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