Structure Information
Structure

Compound Identification

SMILES

CC(C)[C@]1(NC(=O)[C@@H]2CN(C)[C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O

InChIKey

InChIKey=HEFIYUQVAZFDEE-WSPXPQNKSA-N

Formula

C35H39N5O5

Mass

609.727

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