Compound Identification
SMILES
C[C@@H]1CCC\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1OC(=O)OCC(Cl)(Cl)Cl)C(\C)=C\C1=CSC(C)=N1
InChIKey
InChIKey=HFZXCVYZGMXSSC-UQHKODBQSA-N
Formula
C30H42Cl3NO7S
Mass
667.08
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 Carbonic acid diesters Heteroaromatic compounds Secondary alcohols Lactones Cyclic ketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Epothilone - 2,4-disubstituted 1,3-thiazole - Carbonic acid diester - Azole - Thiazole - Heteroaromatic compound - Cyclic ketone - Carbonic acid derivative - Secondary alcohol - Carboxylic acid ester - Ketone - Lactone - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl chloride - Alcohol - 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