Structure Information
Structure

Compound Identification

SMILES

[H]C12CCCN1C(=O)C([H])(CC1=CC=CC=C1)N1C(=O)C(C)(OC21O)N=C(O)C1([H])CN(C)C2([H])CC3=CN(C)C4=CC=CC(=C34)C2=C1

InChIKey

InChIKey=SZUQJDJBJHBVBO-UHFFFAOYSA-N

Formula

C34H37N5O5

Mass

595.7

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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 - N-alkylindole - Quinoline - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - N-methylpyrrole - Oxazolidinone - Piperazine - Benzenoid - Substituted pyrrole - Pyrrole - Oxazolidine - Tertiary carboxylic acid amide - Pyrrolidine - Heteroaromatic compound - Tertiary aliphatic amine - Amino acid or derivatives - Orthocarboxylic acid derivative - Tertiary amine - Carboxamide group - Lactam - Azacycle - Oxacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboximidic acid - Carboxylic acid derivative - Alkanolamine - Carboximidic acid derivative - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Amine - Organic oxygen compound - 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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