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Details

Stereochemistry ABSOLUTE
Molecular Formula C47H57NO17
Molecular Weight 907.9538
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DOCETAXEL 2'-HEMISUCCINATE

SMILES

CC1=C2[C@]([H])(C(=O)[C@]3(C)[C@]([H])(C[C@]4([H])[C@@](CO4)([C@@]3([H])[C@@]([H])([C@](C[C@]1([H])OC(=O)[C@@]([H])([C@]([H])(c5ccccc5)N=C(O)OC(C)(C)C)OC(=O)CCC(=O)O)(C2(C)C)O)OC(=O)c6ccccc6)OC(=O)C)O)O

InChI

InChIKey=LNKYWHXCKVSEBC-FRAIECQRSA-N
InChI=1S/C47H57NO17/c1-24-28(61-41(57)36(62-32(53)20-19-31(51)52)34(26-15-11-9-12-16-26)48-42(58)65-43(3,4)5)22-47(59)39(63-40(56)27-17-13-10-14-18-27)37-45(8,38(55)35(54)33(24)44(47,6)7)29(50)21-30-46(37,23-60-30)64-25(2)49/h9-18,28-30,34-37,39,50,54,59H,19-23H2,1-8H3,(H,48,58)(H,51,52)/t28-,29-,30+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1

HIDE SMILES / InChI

Molecular Formula C47H57NO17
Molecular Weight 907.9538
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 08:50:12 UTC 2021
Edited
by admin
on Sat Jun 26 08:50:12 UTC 2021
Record UNII
MLQ4KNR245
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DOCETAXEL 2'-HEMISUCCINATE
Common Name English
1-((1R,2S)-1-((((2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-12B-(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL)OXY)CARBONYL)-2-(((1,1-DIM
Systematic Name English
BUTANEDIOIC ACID, 1-((1R,2S)-1-((((2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-12B-(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL)OXY)CARB
Systematic Name English
Code System Code Type Description
FDA UNII
MLQ4KNR245
Created by admin on Sat Jun 26 08:50:12 UTC 2021 , Edited by admin on Sat Jun 26 08:50:12 UTC 2021
PRIMARY
PUBCHEM
58220091
Created by admin on Sat Jun 26 08:50:12 UTC 2021 , Edited by admin on Sat Jun 26 08:50:12 UTC 2021
PRIMARY
CAS
960155-98-0
Created by admin on Sat Jun 26 08:50:12 UTC 2021 , Edited by admin on Sat Jun 26 08:50:12 UTC 2021
PRIMARY
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