Erysotrine , CAS No.27740-43-8

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

Storage

Room temperature

Shipped In

Normal

Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1
• 代替CAS番号: 27740-43-8
• PubChem CID: 442219

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 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
• 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: 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

化学的性質と物理的性質

• 分子量: 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