1-Methoxyallocryptopine , CAS No.56743-52-3

CAS: 56743-52-3 Cat. No.: M1269126 PubChem CID: 363693

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCC2=CC3=C(C(=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OC)OCO3
• IUPAC Name: 7,8,21-trimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
• InChIKey: LLTCRRPEZHDFFY-UHFFFAOYSA-N
• INCHI: 1S/C22H25NO6/c1-23-8-7-14-10-18-21(29-12-28-18)22(27-4)19(14)16(24)9-13-5-6-17(25-2)20(26-3)15(13)11-23/h5-6,10H,7-9,11-12H2,1-4H3
• Isomeric SMILES: CN1CCC2=CC3=C(C(=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OC)OCO3
• PubChem CID: 363693
• NSC Number: 628808

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Protopine alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Protopine alkaloids
• Alternative Parents: Benzodioxoles Aryl alkyl ketones Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protopine skeleton - Benzodioxole - Anisole - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Aralkylamine - Benzenoid - Ketone - Tertiary amine - Tertiary aliphatic amine - Acetal - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 399.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 399.168 Da
• Monoisotopic Mass: 399.168 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 574.000
• 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