Compound Identification
SMILES
C[C@H]1CCC[C@]2(C)[C@H](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)=[N+]1[O-])C2(Cl)Cl
InChIKey
InChIKey=QWKKLHYNKPCCEG-PVYNADRNSA-N
Formula
C28H41Cl2NO6S
Mass
590.6
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Phenylpropanoids and polyketides
-
Class
Macrolides and analogues
- Subclass Epothilones and analogues
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Class
Macrolides and analogues
-
Superclass
Phenylpropanoids and polyketides
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
2,4-disubstituted thiazoles Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Cyclic ketones Lactones Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic salts Organochlorides Organonitrogen compounds Organic oxides Alkyl chlorides Organic cations
Molecular Framework
Aromatic heteropolycyclic 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 - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Alcohol - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Organic cation - 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