(+)-Narwedine , CAS No.7318-55-0

CAS: 7318-55-0 Cat. No.: N1279901 Molecular Weight: 285.34

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CC[C@]23C=CC(=O)C[C@H]2OC4=C(C=CC(=C34)C1)OC
• IUPAC Name: (1R,12R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
• InChIKey: QENVUHCAYXAROT-RHSMWYFYSA-N
• INCHI: 1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m1/s1
• Molecular Weight: 285.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Amaryllidaceae alkaloids
      • Subclass Galanthamine-type amaryllidaceae alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Amaryllidaceae alkaloids
• Subclass: Galanthamine-type amaryllidaceae alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Galanthamine-type amaryllidaceae alkaloids
• Alternative Parents: Benzazepines Coumarans Anisoles Cyclohexenones Azepines Aralkylamines Alkyl aryl ethers Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Galanthamine-type amaryllidaceae alkaloid - Benzazepine - Coumaran - Anisole - Alkyl aryl ether - Azepine - Cyclohexenone - Aralkylamine - Benzenoid - Ketone - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as galanthamine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids with a structure characterized a tetracyclic skeleton with two ortho aromatic protons in ring A.
• 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: 285.340 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 285.136 Da
• Monoisotopic Mass: 285.136 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 477.000
• 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