U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C45H55NO15
Molecular Weight 849.9159
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Docetaxal

SMILES

[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C6=CC=CC=C6

InChI

InChIKey=LEMYAXKYCOBYOJ-OAGWZNDDSA-N
InChI=1S/C45H55NO15/c1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)61-41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
Docetaxal
Common Name English
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1
Systematic Name English
CX1409
Code English
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl
Systematic Name English
(2aR,4S,4aS,6R,9S,11S,12S,12aR)-12-(benzoyloxy)-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,1
Systematic Name English
10-Acetyldocetaxel
Systematic Name English
PNU-101383
Code English
10-Acetyltaxotere
Systematic Name English
Code System Code Type Description
CAS
125354-16-7
Created by admin on Sat Dec 16 19:52:04 GMT 2023 , Edited by admin on Sat Dec 16 19:52:04 GMT 2023
PRIMARY
FDA UNII
JZJ9Y4RJ4Q
Created by admin on Sat Dec 16 19:52:04 GMT 2023 , Edited by admin on Sat Dec 16 19:52:04 GMT 2023
PRIMARY
PUBCHEM
147895
Created by admin on Sat Dec 16 19:52:04 GMT 2023 , Edited by admin on Sat Dec 16 19:52:04 GMT 2023
PRIMARY