loading...| Preferred Name |
docetaxel anhydrous |
|
| Synonyms |
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 N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol TXL Docetaxel |
|
| 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 |
KEGG:D07866 Wikipedia:Docetaxel DrugBank:DB01248 Patent:EP253738 Beilstein:4290183 PDBeChem:TXL CAS:114977-28-5 Patent:US4814470 KEGG:C11231 |
|
| 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 | ||
| has role |
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 |
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol TXL Docetaxel |
|
| id |
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 |
|
| 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 |
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| treeView | ||
| subClassOf |