12-Epinapelline , CAS No.110064-71-6

CAS: 110064-71-6 Cat. No.: E1014299 PubChem CID: 3133561

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C
• IUPAC Name: 11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
• InChIKey: AZAZKLKDEOMJBJ-UHFFFAOYSA-N
• INCHI: 1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3
• Isomeric SMILES: CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C
• PubChem CID: 3133561
• MeSH Entry Terms: napelline

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids
        • Level5 Kaurane diterpenoids
          • Level6 Napelline-type diterpenoid alkaloids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Kaurane diterpenoids
• Direct Parent: Napelline-type diterpenoid alkaloids
• Alternative Parents: Alkaloids and derivatives Azepanes Piperidines Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Polyols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Napelline-type diterpenoid alkaloid - Alkaloid or derivatives - Azepane - Piperidine - Cyclic alcohol - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Polyol - Azacycle - Organoheterocyclic compound - Alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as napelline-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the napelline skeleton, which is a hexacyclic compound, with an additional C-20-C-7 bond in the kaurane-type.
• 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: 359.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 359.246 Da
• Monoisotopic Mass: 359.246 Da
• Topological Polar Surface Area: 63.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 695.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 11
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1