Structure Information
Structure

Compound Identification

SMILES

CCCCC(=O)NCC1=NC(\C=C(/C)[C@@H]2C[C@@H]3OC3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)=CS1

InChIKey

InChIKey=PGHUOJJCVDFVKS-IHYUWSAHSA-N

Formula

C31H48N2O7S

Mass

592.79

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Subclass

Epothilones and analogues

Intermediate Tree Nodes

Not available

Direct Parent

Epothilones and analogues

Alternative Parents

Molecular Framework

Aromatic heteropolycyclic compounds

Substituents

Epothilone - 2,4-disubstituted 1,3-thiazole - Fatty amide - N-acyl-amine - Fatty acyl - Heteroaromatic compound - Azole - Thiazole - Carboxamide group - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Secondary carboxylic acid amide - Cyclic ketone - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Carboxylic acid derivative - Ether - Oxirane - Dialkyl ether - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound

Description

This compound belongs to the class of organic compounds known as epothilones and analogues. These are macrolides consisting of a 16-member lactone ring conjugated at the carbon 16 with a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group. Some epothilone analogues containing a lactam ring instead of the lactone ring.

External Descriptors

Not available

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