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(C)=N1.CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1

InChIKey

InChIKey=OVBJJORUWBSVFU-NJGDTRCBSA-N

Formula

C56H72N8O7S

Mass

1001.3

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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

Not available

Substituents

Epothilone - Benzanilide - Aromatic anilide - Pyridinylpyrimidine - Diaminotoluene - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Phenylmethylamine - Benzylamine - Benzoyl - N-alkylpiperazine - Aminopyrimidine - N-methylpiperazine - Aralkylamine - 2,4-disubstituted 1,3-thiazole - Toluene - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyridine - Benzenoid - Pyrimidine - Thiazole - Azole - Heteroaromatic compound - Tertiary aliphatic amine - Cyclic ketone - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Ketone - Lactone - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Oxirane - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Amine - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Alcohol - 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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