Structure Information
Structure

Compound Identification

SMILES

CN1CC(C(O)=NC2(C)OC3(O)C4CCCN4C(=O)C(CC4=CC=CC=C4)N3C2=O)C(Cl)=C2C1CC1=CNC3=CC=CC2=C13

InChIKey

InChIKey=RCVKYOWZAKEWMO-UHFFFAOYSA-N

Formula

C33H34ClN5O5

Mass

616.12

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Alkaloids and derivatives

Class

Ergoline and derivatives

Subclass

Lysergic acids and derivatives

Intermediate Tree Nodes

Ergopeptines

Direct Parent

Ergotamines, dihydroergotamines, and derivatives

Alternative Parents

Molecular Framework

Aromatic heteropolycyclic compounds

Substituents

Ergotamine - Lysergic acid amide - Indoloquinoline - Benzoquinoline - N-acyl-alpha amino acid or derivatives - Pyrroloquinoline - Alpha-amino acid or derivatives - Quinoline - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Oxazolidinone - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Heteroaromatic compound - Oxazolidine - Tertiary amine - Tertiary aliphatic amine - Carboxamide group - Amino acid or derivatives - Orthocarboxylic acid derivative - Lactam - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Organic 1,3-dipolar compound - Alkanolamine - Carboximidic acid - Carboximidic acid derivative - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Azacycle - Haloalkene - Chloroalkene - Organic oxide - Hydrocarbon derivative - Amine - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound

Description

This compound belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone.

External Descriptors

Not available

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