Cryptopleurine , CAS No.482-22-4

CAS: 482-22-4 Cat. No.: C1047776 PubChem CID: 92765

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Shipped In

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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.

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C3=C(CC4CCCCN4C3)C5=CC(=C(C=C52)OC)OC
• IUPAC Name: (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
• InChIKey: RSHYSOGXGSUUIJ-OAHLLOKOSA-N
• INCHI: 1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1
• Isomeric SMILES: COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC
• Alternate CAS: 482-22-4
• PubChem CID: 92765
• NSC Number: 19912
• MeSH Entry Terms: cryptopleurine;cryptopleurine, (+-)-isomer

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives
      • Subclass Phenanthroquinolizidines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Phenanthroquinolizidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthroquinolizidines
• Alternative Parents: Tetrahydroisoquinolines Quinolizidines Naphthalenes Anisoles Aralkylamines Alkyl aryl ethers Piperidines Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthroquinolizidine - Naphthalene - Quinolizidine - Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - Aralkylamine - Piperidine - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthroquinolizidines. These are aromatic polycyclic compounds containing the phenanthroindolizidine skeleton, which is structurally characterized by an indolizidine and a phenanthrene, where the quinolizidine is fused to the second benzene ring of a phenanthrene.
• External Descriptors: aromatic ether - alkaloid - organic heteropentacyclic compound - alkaloid antibiotic

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: 377.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 377.199 Da
• Monoisotopic Mass: 377.199 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 542.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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