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
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
Benzanilides Pyridinylpyrimidines Benzamides Diaminotoluenes Benzoyl derivatives Benzylamines Aniline and substituted anilines Phenylmethylamines N-methylpiperazines Aminopyrimidines and derivatives Aralkylamines 2,4-disubstituted thiazoles Pyridines and derivatives Heteroaromatic compounds Lactones Trialkylamines Secondary alcohols Secondary carboxylic acid amides Cyclic ketones Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Epoxides Hydrocarbon derivatives Organic oxides
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