Corycavine , CAS No.521-87-9

CAS: 521-87-9 Cat. No.: C1300647 Summenformel: C₂₁H₂₁NO₅ Molekulargewicht: 367.4

Storage

Room temperature

Shipped In

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Spezifikationen

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

CC1C2=C(CN(CCC3=CC4=C(C=C3C1=O)OCO4)C)C5=C(C=C2)OCO5

IUPAC Name

2,15-dimethyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

InChIKey

WOLWLEQYUFDNTA-UHFFFAOYSA-N

INCHI

1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3

Molekulargewicht

367.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Klasse Protopine alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Klasse: Protopine alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Protopine alkaloids
• Alternative Parents: Benzodioxoles Aryl alkyl ketones Aralkylamines Benzenoids Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protopine skeleton - Benzodioxole - Aryl ketone - Aryl alkyl ketone - Aralkylamine - Benzenoid - Ketone - Tertiary amine - Tertiary aliphatic amine - Acetal - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as protopine alkaloids. These are alkaloids with a structure based on a tricyclic protopine formed by oxidative ring fission of protoberberine N-metho salts.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 367.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 367.142 Da
• Monoisotopic Mass: 367.142 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 571.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1