Structure Information
Structure

Compound Identification

SMILES

C[C@H]1CCC[C@@]2(O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(CN=[N+]=[N-])=N1)C#N

InChIKey

InChIKey=WPUDOUJKUJELBJ-SYTLRYHKSA-N

Formula

C27H37N5O6S

Mass

559.68

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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 - Azole - Heteroaromatic compound - Thiazole - Azo compound - Azo imide - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Cyclic ketone - Carboxylic acid derivative - Dialkyl ether - Oxacycle - Oxirane - Ether - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxygen compound - Cyanide - Organic oxide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Organonitrogen compound - Organooxygen compound - Organic salt - Organic zwitterion - 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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