Pseudolycorine - ≥98% , CAS No.29429-03-6

CAS: 29429-03-6 Cat. No.: P1053726 PubChem CID: 443689

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C3C(C(C=C4C3N(CC4)CC2=C1)O)O)O
• IUPAC Name: (1S,14S,15S,16S)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,14,15-triol
• InChIKey: CKAHWDNDUGDSLE-ARLBYUKCSA-N
• INCHI: 1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1
• Isomeric SMILES: COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O
• Alternate CAS: 29429-03-6,82372-67-6
• PubChem CID: 443689
• MeSH Entry Terms: pseudo-lycorine;pseudolycorine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Benzoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthridines and derivatives
• Alternative Parents: Tetrahydroisoquinolines Indoles and derivatives Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids N-alkylpyrrolidines Trialkylamines Secondary alcohols 1,2-diols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthridine - Tetrahydroisoquinoline - Indole or derivatives - Anisole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - 1,2-diol - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Polyol - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.
• External Descriptors: phenanthridines

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

Chemical and Physical Properties

• Molecular Weight: 289.330 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 289.131 Da
• Monoisotopic Mass: 289.131 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 454.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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