Lochnericine - ≥98% , CAS No.72058-36-7

CAS: 72058-36-7 Cat. No.: L991830 PubChem CID: 11382599

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC12CC(=C3C4(C1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC
• IUPAC Name: methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
• InChIKey: AUVZFRDLRJQTQF-KXEYLTKFSA-N
• INCHI: 1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1
• Isomeric SMILES: CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC
• Alternate CAS: 72058-36-7
• PubChem CID: 11382599
• MeSH Entry Terms: lochnericine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Aspidospermatan-type alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Aspidospermatan-type alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aspidospermatan-type alkaloids
• Alternative Parents: Carbazoles Indolines Indolizidines Aralkylamines Epoxypiperidines Secondary alkylarylamines 1,4-oxazepines Benzenoids N-alkylpyrrolidines Piperidines Methyl esters Vinylogous amides Enoate esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Epoxides Enamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aspidosperma alkaloid - Carbazole - Indole or derivatives - Dihydroindole - Indolizidine - Para-oxazepine - Epoxypiperidine - Aralkylamine - Secondary aliphatic/aromatic amine - Piperidine - N-alkylpyrrolidine - Benzenoid - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Pyrrolidine - Enoate ester - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Secondary amine - Carboxylic acid derivative - Dialkyl ether - Enamine - Oxirane - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Amine - Organooxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids.
• 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: 352.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 352.179 Da
• Monoisotopic Mass: 352.179 Da
• Topological Polar Surface Area: 54.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 705.000
• 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