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Details

Stereochemistry ABSOLUTE
Molecular Formula C43H53NO14
Molecular Weight 807.8792
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-EPIDOCETAXEL

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)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=ZDZOTLJHXYCWBA-MQOKZWAMSA-N
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

HIDE SMILES / InChI

Molecular Formula C43H53NO14
Molecular Weight 807.8792
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 16:59:21 UTC 2023
Edited
by admin
on Fri Dec 15 16:59:21 UTC 2023
Record UNII
BVQ8BYC7MI
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-EPIDOCETAXEL
Common Name English
5.BETA.,20-EPOXY-1,7.ALPHA.,10.BETA.-TRIHYDROXY-9-OXOTAX-11-ENE-2.ALPHA.,4,13.ALPHA.-TRIYL 4-ACETATE 2-BENZOATE 13-((2R,3S)-3-(((1,1-DIMETHYLETHOXY)CARBONYL)AMINO)-2-HYDROXY-3-PHENYLPROPANOATE)
Common Name English
4-EPI-DOCETAXEL
Common Name English
7-EPIDOCETAXEL
Common Name English
7-EPITAXOTERE
Common Name English
DOCETAXEL IMPURITY C
Common Name English
DOCETAXEL TRIHYDRATE IMPURITY C [EP IMPURITY]
Common Name English
DOCETAXEL IMPURITY, 4-EPIDOCETAXEL- [USP IMPURITY]
Common Name English
7-EPI-DOCETAXEL
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID30165318
Created by admin on Fri Dec 15 16:59:21 UTC 2023 , Edited by admin on Fri Dec 15 16:59:21 UTC 2023
PRIMARY
FDA UNII
BVQ8BYC7MI
Created by admin on Fri Dec 15 16:59:21 UTC 2023 , Edited by admin on Fri Dec 15 16:59:21 UTC 2023
PRIMARY
CAS
153381-68-1
Created by admin on Fri Dec 15 16:59:21 UTC 2023 , Edited by admin on Fri Dec 15 16:59:21 UTC 2023
PRIMARY
PUBCHEM
58510442
Created by admin on Fri Dec 15 16:59:21 UTC 2023 , Edited by admin on Fri Dec 15 16:59:21 UTC 2023
PRIMARY
Related Record Type Details
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CHROMATOGRAPHIC PURITY (HPLC/UV)
USP