(-)-Corlumine , CAS No.79082-64-7

CAS: 79082-64-7 Cat. No.: C1240216 PubChem CID: 157478

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC
• IUPAC Name: (6S)-6-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
• InChIKey: SZDGAZFTAUFFQH-MOPGFXCFSA-N
• INCHI: 1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1
• Isomeric SMILES: CN1CCC2=CC(=C(C=C2[C@@H]1[C@@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC
• Alternate CAS: 79082-64-7
• PubChem CID: 157478

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Phthalide isoquinolines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Phthalide isoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalide isoquinolines
• Alternative Parents: Tetrahydroisoquinolines Phthalides Benzofuranones Benzodioxoles Anisoles Alkyl aryl ethers Aralkylamines Trialkylamines Lactones Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide isoquinoline - Isobenzofuranone - Benzofuranone - Tetrahydroisoquinoline - Phthalide - Benzodioxole - Isocoumaran - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary aliphatic amine - Tertiary amine - Acetal - Carboxylic acid derivative - Oxacycle - Ether - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide.
• 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: 383.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 383.137 Da
• Monoisotopic Mass: 383.137 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 601.000
• 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