16-Hydroxytabersonine - ≥97% , CAS No.22149-28-6

CAS: 22149-28-6 Cat. No.: H1045834 PubChem CID: 443326

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC
• IUPAC Name: methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
• InChIKey: FXUFRJQCBVSCRZ-ACRUOGEOSA-N
• INCHI: 1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1
• Isomeric SMILES: CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC
• Alternate CAS: 22149-28-6
• PubChem CID: 443326

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Plumeran-type alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Plumeran-type alkaloids
• Alternative Parents: Carbazoles Indolines Secondary alkylarylamines 1-hydroxy-2-unsubstituted benzenoids Aralkylamines N-alkylpyrrolidines Methyl esters Enoate esters Vinylogous amides Amino acids and derivatives Trialkylamines Monocarboxylic acids and derivatives Enamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Plumeran-type alkaloid - Carbazole - Indole or derivatives - Dihydroindole - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Methyl ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Azacycle - Monocarboxylic acid or derivatives - Enamine - Carboxylic acid derivative - Secondary amine - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as plumeran-type alkaloids. These are alkaloids with a structure based on the plumeran skeleton. Plumeran is a pentacyclic compound that consists of a pyrrolidine ring shed to the quinoline moiety of pyrido[3,2-c]carbazole ring system.
• External Descriptors: Indole alkaloids

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: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 352.179 Da
• Monoisotopic Mass: 352.179 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 701.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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