Chemical Entities of Biological Interest Ontology

Last uploaded: January 1, 2025
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Id http://purl.obolibrary.org/obo/CHEBI_4672
http://purl.obolibrary.org/obo/CHEBI_4672
Preferred Name

docetaxel anhydrous
Definitions
A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group.
Synonyms
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol
TXL
Docetaxel
4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate
Docetaxel anhydrous
Type http://www.w3.org/2002/07/owl#Class

All Properties

definition

A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group.
label
docetaxel anhydrous
prefLabel
docetaxel anhydrous
database_cross_reference
KEGG:D07866
Wikipedia:Docetaxel
DrugBank:DB01248
Patent:EP253738
Beilstein:4290183
PDBeChem:TXL
CAS:114977-28-5
Patent:US4814470
KEGG:C11231
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notation
CHEBI:4672
in_subset
inchi
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
has_related_synonym
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol
TXL
Docetaxel
id
CHEBI:4672
charge
0
has_obo_namespace
chebi_ontology
formula
C43H53NO14
has parent hydride
subClassOf
inchikey
ZDZOTLJHXYCWBA-VCVYQWHSSA-N
mass
807.87920
monoisotopicmass
807.34661
type
smiles
[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
has role
has_exact_synonym
4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate
Docetaxel anhydrous
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