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Details

Stereochemistry ABSOLUTE
Molecular Formula C41H55NO14
Molecular Weight 785.8737
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 2-O-DESBENZOYL-2-O-TIGLYLDOCETAXEL

SMILES

[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C(\C)=C\C)[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)C5=CC=CC=C5

InChI

InChIKey=AOEGVETYSHPGBP-XYIDDFOTSA-N
InChI=1S/C41H55NO14/c1-11-20(2)34(48)54-33-31-39(10,25(44)17-26-40(31,19-52-26)55-22(4)43)32(47)29(45)27-21(3)24(18-41(33,51)38(27,8)9)53-35(49)30(46)28(23-15-13-12-14-16-23)42-36(50)56-37(5,6)7/h11-16,24-26,28-31,33,44-46,51H,17-19H2,1-10H3,(H,42,50)/b20-11+/t24-,25-,26+,28-,29+,30+,31-,33-,39+,40-,41+/m0/s1

HIDE SMILES / InChI

Molecular Formula C41H55NO14
Molecular Weight 785.8737
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 11
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 16:54:06 UTC 2023
Edited
by admin
on Fri Dec 15 16:54:06 UTC 2023
Record UNII
JZ14779AZJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-O-DESBENZOYL-2-O-TIGLYLDOCETAXEL
Common Name English
5.BETA.,20-EPOXY-1,7.BETA.,10.BETA.-TRIHYDROXY-9-OXOTAX-11-ENE-2.ALPHA.,4,13.ALPHA.-TRIYL 4-ACETATE 13-((2R,3S)-3-(((1,1DIMETHYLETHOXY)CARBONYL)AMINO)-2-HYDROXY-3-PHENYLPROPANOATE) 2-((2E)-2-METHYLBUT-2-ENOATE)
Common Name English
DOCETAXEL IMPURITY, 2-DEBENZOXYL 2-PENTENOYL DOCETAXEL- [USP IMPURITY]
Common Name English
DOCETAXEL IMPURITY A
Common Name English
DOCETAXEL TRIHYDRATE IMPURITY A [EP IMPURITY]
Common Name English
2-DEBENZOXYL 2-PENTENOYL DOCETAXEL
Common Name English
Code System Code Type Description
FDA UNII
JZ14779AZJ
Created by admin on Fri Dec 15 16:54:06 UTC 2023 , Edited by admin on Fri Dec 15 16:54:06 UTC 2023
PRIMARY
PUBCHEM
76972100
Created by admin on Fri Dec 15 16:54:06 UTC 2023 , Edited by admin on Fri Dec 15 16:54:06 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP