Compound Identification
SMILES
C[C@H]1CCC[C@@]2(C)C[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)=[N+]1[O-]
InChIKey
InChIKey=TUHJVSFNQUHYGQ-WTPVMWKVSA-N
Formula
C28H43NO6S
Mass
521.71
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Phenylpropanoids and polyketides
-
Class
Macrolides and analogues
- Subclass Epothilones and analogues
-
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 Lactones Cyclic ketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Epothilone - 2,4-disubstituted 1,3-thiazole - Azole - Thiazole - Heteroaromatic compound - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxide - Organic nitrogen 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