16-Methoxytabersonine , CAS No.27773-39-3

CAS: 27773-39-3 Cat. No.: M1334249 PubChem CID: 443356

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC

IUPAC Name

methyl (1R,12R,19S)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

InChIKey

AEXBRBWRPNGGEZ-FKBYEOEOSA-N

INCHI

1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1

Isómeros SMILES

CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC

CAS alternativo

27773-39-3

PubChem CID

443356

Términos de entrada MeSH

11-methoxytabersonine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Plumeran-type alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Plumeran-type alkaloids
• Alternative Parents: Carbazoles Indolines Anisoles Secondary alkylarylamines Alkyl aryl ethers Aralkylamines N-alkylpyrrolidines Vinylogous amides Methyl esters Enoate esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Enamines Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Plumeran-type alkaloid - Carbazole - Indole or derivatives - Dihydroindole - Anisole - Alkyl aryl ether - Aralkylamine - Secondary aliphatic/aromatic amine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Methyl ester - Vinylogous amide - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Carboxylic acid ester - Secondary amine - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Enamine - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 366.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 366.194 Da
• Monoisotopic Mass: 366.194 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 716.000
• 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