Menisporphine , CAS No.83287-02-9

CAS: 83287-02-9 Cat. No.: M1286025 Molecular Weight: 321.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)OC)OC
• IUPAC Name: 5,10,11-trimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
• InChIKey: LHRMNRPHVHDOJH-UHFFFAOYSA-N
• INCHI: 1S/C19H15NO4/c1-22-11-4-5-12-13(9-11)18(21)16-15-10(6-7-20-17(12)15)8-14(23-2)19(16)24-3/h4-9H,1-3H3
• Molecular Weight: 321.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Isoaporphines
      • Subclass Oxoisoaporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Isoaporphines
• Subclass: Oxoisoaporphines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoisoaporphines
• Alternative Parents: Anthracenes Isoquinolines and derivatives Aryl ketones Anisoles Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-oxoisoaporphine - Anthracene - Isoquinoline - Anisole - Aryl ketone - Alkyl aryl ether - Pyridine - Benzenoid - Heteroaromatic compound - Ketone - Organoheterocyclic compound - Ether - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxoisoaporphines. These are alkaloids with a structure that contains the isoaporphine skeleton with an oxo group at the 7-position.
• 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

Chemical and Physical Properties

• Molecular Weight: 321.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 321.1 Da
• Monoisotopic Mass: 321.1 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 484.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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