Chelidonine, (-)- - ≥98% , CAS No.88200-01-5

CAS: 88200-01-5 Cat. No.: C1309902 PubChem CID: 978315

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
• IUPAC Name: (1R,12R,13S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
• InChIKey: GHKISGDRQRSCII-ZMYBRWDISA-N
• INCHI: 1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m1/s1
• Isomere SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@H]4[C@@H]1C5=CC6=C(C=C5C[C@H]4O)OCO6
• Alternative CAS-Nummer: 88200-01-5
• PubChem CID: 978315

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Klasse Benzophenanthridine alkaloids
      • Subclass Hexahydrobenzophenanthridine alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Klasse: Benzophenanthridine alkaloids
• Subclass: Hexahydrobenzophenanthridine alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexahydrobenzophenanthridine alkaloids
• Alternative Parents: Phenanthridines and derivatives Tetralins Tetrahydroisoquinolines Benzodioxoles Aralkylamines Trialkylamines Secondary alcohols Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hexahydrobenzophenanthridine alkaloid skeleton - Benzoquinoline - Phenanthridine - Quinoline - Tetrahydroisoquinoline - Tetralin - Benzodioxole - Aralkylamine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Acetal - Azacycle - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 353.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 353.126 Da
• Monoisotopic Mass: 353.126 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 560.000
• 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