Compound Identification
SMILES
CS(O)(=O)=O.CCN(CC)CCC(=O)OC(C(NC(=O)C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)C3=CC=CC=C3)C3C4(COC4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O
InChIKey
InChIKey=XCAKWTLJKYQLOD-LASWUISDSA-N
Formula
C55H68N2O18S
Mass
1077.21
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Lipids and lipid-like molecules
-
Class
Prenol lipids
-
Subclass
Diterpenoids
- Level 5 Taxanes and derivatives
-
Subclass
Diterpenoids
-
Class
Prenol lipids
-
Superclass
Lipids and lipid-like molecules
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Diterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Taxanes and derivatives
Alternative Parents
Pentacarboxylic acids and derivatives N-benzylbenzamides Beta amino acids and derivatives Benzoic acid esters Benzoyl derivatives Alpha-acyloxy ketones Fatty acid esters Monosaccharides Tertiary alcohols Trialkylamines Secondary carboxylic acid amides Secondary alcohols Oxetanes Carboxylic acid esters Ketones Cyclic alcohols and derivatives Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organopnictogen compounds Organic oxides
Molecular Framework
Not available
Substituents
Taxane diterpenoid - N-benzylbenzamide - Pentacarboxylic acid or derivatives - Beta amino acid or derivatives - Benzoate ester - Benzamide - Benzoic acid or derivatives - Benzoyl - Fatty acid ester - Alpha-acyloxy ketone - Monocyclic benzene moiety - Fatty acyl - Monosaccharide - Benzenoid - Cyclic alcohol - Tertiary alcohol - Carboxamide group - Carboxylic acid ester - Amino acid or derivatives - Ketone - Tertiary aliphatic amine - Secondary alcohol - Secondary carboxylic acid amide - Oxetane - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Alcohol - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] propellane ring system.
External Descriptors
Not available