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Structure Information
Structure

Compound Identification

SMILES

C[C@H]1CC[C@@H](F)\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1

InChIKey

InChIKey=NUCPNBYVIJRIKA-BBQSBANUSA-N

Formula

C27H40FNO5S

Mass

509.68

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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 heteromonocyclic compounds

Substituents

Epothilone - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Cyclic ketone - Carboxylic acid derivative - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Alkyl halide - Alkyl fluoride - Alcohol - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic 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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