Structure Information
Structure

Compound Identification

SMILES

C[C@H]1CCC[C@@]2(C)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)=N1

InChIKey

InChIKey=PFJFPBDHCFMQPN-RGJAOAFDSA-N

Formula

C27H42N2O6S

Mass

522.7

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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 - Aralkylamine - Azole - Thiazole - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Cyclic ketone - Azacycle - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Primary amine - Amine - Organic oxide - Organic nitrogen compound - Alcohol - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - 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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