Erythraline , CAS No.466-77-3

CAS: 466-77-3 Cat. No.: E951748 分子式: C₁₈H₁₉NO₃ 分子量: 297.35 PubChem CID: 5317205

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: COC1CC23C(=CCN2CCC4=CC5=C(C=C34)OCO5)C=C1
• IUPAC Name: (1S,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaene
• InChIKey: TVOFUERNMZTYRM-KSSFIOAISA-N
• INCHI: 1S/C18H19NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3/t14-,18-/m0/s1
• 異性体SMILES: CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC5=C(C=C34)OCO5)C=C1
• PubChem CID: 5317205
• 分子量: 297.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Erythrina alkaloids
• Subclass: Erythrinanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Erythrinanes
• Alternative Parents: Tetrahydroisoquinolines Indoles and derivatives Benzodioxoles Aralkylamines Benzenoids Pyrrolines Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Erythrinane skeleton - Tetrahydroisoquinoline - Benzodioxole - Indole or derivatives - Aralkylamine - Benzenoid - Pyrroline - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Dialkyl ether - Ether - Azacycle - Acetal - Organoheterocyclic compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 297.300 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 297.136 Da
• Monoisotopic Mass: 297.136 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 530.000
• 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