Drupacine , CAS No.49686-57-9

CAS: 49686-57-9 Cat. No.: D1238280 PubChem CID: 21586622

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC12CC34CCCN3CC(O1)C5=CC6=C(C=C5C4C2O)OCO6
• IUPAC Name: (1R,11S,12S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol
• InChIKey: KYTDBKDWDOVRLJ-FLXSYLCISA-N
• INCHI: 1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14-,15+,16-,17-,18+/m0/s1
• Isomeric SMILES: CO[C@]12C[C@]34CCCN3C[C@H](O1)C5=CC6=C(C=C5[C@@H]4[C@@H]2O)OCO6
• Alternate CAS: 49686-57-9
• PubChem CID: 21586622
• MeSH Entry Terms: drupacine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Cephalotaxus alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Cephalotaxus alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cephalotaxus alkaloids
• Alternative Parents: Benzazepines Benzodioxoles Ketals Azepines Aralkylamines 1,4-oxazepines N-alkylpyrrolidines Benzenoids Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalotaxine - Cephalotaxus alkaloid skeleton - Benzazepine - Benzodioxole - Para-oxazepine - Azepine - Ketal - Aralkylamine - Benzenoid - N-alkylpyrrolidine - Cyclic alcohol - Pyrrolidine - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Oxacycle - Acetal - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cephalotaxus alkaloids. These are alkaloids with a structure based on the cephalotaxine skeleton, a tetracyclic 1,3-benzodioxole-containing compound which arises from the skeletal rearrangement of the hydroaromatic component of the Erythrina group.
• 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: 331.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 331.142 Da
• Monoisotopic Mass: 331.142 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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