Preferred Name

docetaxel anhydrous

Synonyms

Docetaxel

TXL

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

N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol

Docetaxel anhydrous

N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel

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.

ID

http://purl.obolibrary.org/obo/CHEBI_4672

charge

0

database_cross_reference

Wikipedia:Docetaxel

Patent:US4814470

CAS:114977-28-5

DrugBank:DB01248

KEGG:D07866

Beilstein:4290183

Patent:EP253738

KEGG:C11231

PDBeChem:TXL

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.

formula

C43H53NO14

has parent hydride

http://purl.obolibrary.org/obo/CHEBI_36064

has role

http://purl.obolibrary.org/obo/CHEBI_35610

http://purl.obolibrary.org/obo/CHEBI_38068

http://purl.obolibrary.org/obo/CHEBI_47868

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

has_obo_namespace

chebi_ontology

has_related_synonym

Docetaxel

TXL

N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol

N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel

id

CHEBI:4672

in_subset

http://purl.obolibrary.org/obo/chebi#3_STAR

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

inchikey

ZDZOTLJHXYCWBA-VCVYQWHSSA-N

label

docetaxel anhydrous

mass

807.87920

monoisotopicmass

807.34661

notation

CHEBI:4672

prefLabel

docetaxel anhydrous

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

treeView

http://purl.obolibrary.org/obo/CHEBI_52557

http://purl.obolibrary.org/obo/CHEBI_2468

subClassOf

http://purl.obolibrary.org/obo/CHEBI_52557

http://purl.obolibrary.org/obo/CHEBI_2468

Delete Subject Author Type Created
No notes to display