Structure Information
Structure

Compound Identification

SMILES

C[C@H]1CCC[C@H]2O[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=C(OS(=O)(=O)C2=CC=C(C)C=C2)SC(C)=N1

InChIKey

InChIKey=QZLKCJAWDWFGBP-IZMKRRFYSA-N

Formula

C33H45NO9S2

Mass

663.84

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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 - Benzenesulfonate ester - P-methylbenzenesulfonate - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 2,4,5-trisubstituted 1,3-thiazole - Toluene - Monocyclic benzene moiety - Organosulfonic acid ester - Benzenoid - Azole - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Thiazole - Sulfonyl - Cyclic ketone - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Alcohol - Organonitrogen compound - Organooxygen 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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