Structure Information
Structure

Compound Identification

SMILES

CN1C[C@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)OC2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O

InChIKey

InChIKey=XCGSFFUVFURLIX-LVFNCUNGSA-N

Formula

C33H35N5O5

Mass

581.673

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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 - Hybrid peptide - Alpha-dipeptide - Lysergic acid amide - Indoloquinoline - Benzoquinoline - Quinoline-3-carboxamide - Pyrroloquinoline - N-acyl-alpha amino acid or derivatives - 3-alkylindole - Quinoline - Alpha-amino acid or derivatives - Isoindole or derivatives - Indole or derivatives - Indole - Aralkylamine - N-alkylpiperazine - Benzenoid - Piperazine - Oxazolidinone - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Oxazolidine - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Orthocarboxylic acid derivative - Lactam - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - 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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