Erythrartine , CAS No.51666-26-3

CAS: 51666-26-3 Cat. No.: E961822 PubChem CID: 11336443

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: COC1CC23C(=CCN2CC(C4=CC(=C(C=C34)OC)OC)O)C=C1
• IUPAC Name: (2R,9R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
• InChIKey: QWWCVLZNFFVFTR-AXHNFQJDSA-N
• INCHI: 1S/C19H23NO4/c1-22-13-5-4-12-6-7-20-11-16(21)14-8-17(23-2)18(24-3)9-15(14)19(12,20)10-13/h4-6,8-9,13,16,21H,7,10-11H2,1-3H3/t13-,16-,19-/m0/s1
• Isomères SMILES: CO[C@@H]1C[C@@]23C(=CCN2C[C@@H](C4=CC(=C(C=C34)OC)OC)O)C=C1
• PubChem CID: 11336443

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 Secondary alcohols 1,2-aminoalcohols Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Erythrinane skeleton - Tetrahydroisoquinoline - Indole or derivatives - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Benzenoid - Pyrroline - 1,2-aminoalcohol - Tertiary amine - Secondary alcohol - Tertiary aliphatic amine - Organoheterocyclic compound - Dialkyl ether - Ether - Azacycle - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - 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: 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: 329.400 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 329.163 Da
• Monoisotopic Mass: 329.163 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 547.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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