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Details

Stereochemistry ABSOLUTE
Molecular Formula C51H68N2O15
Molecular Weight 949.09
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2'-O-(4-DIETHYLAMINOBUTANOYL)DOCETAXEL

SMILES

[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]4(O)C[C@H](OC(=O)[C@H](OC(=O)CCCN(CC)CC)[C@@H](NC(=O)OC(C)(C)C)C5=CC=CC=C5)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]6OC[C@@]26OC(C)=O)C4(C)C

InChI

InChIKey=ZTUNLNJLXRFYQL-FSBDEDPYSA-N
InChI=1S/C51H68N2O15/c1-11-53(12-2)25-19-24-36(56)65-40(38(31-20-15-13-16-21-31)52-46(61)68-47(5,6)7)45(60)64-33-27-51(62)43(66-44(59)32-22-17-14-18-23-32)41-49(10,42(58)39(57)37(29(33)3)48(51,8)9)34(55)26-35-50(41,28-63-35)67-30(4)54/h13-18,20-23,33-35,38-41,43,55,57,62H,11-12,19,24-28H2,1-10H3,(H,52,61)/t33-,34-,35+,38-,39+,40+,41-,43-,49+,50-,51+/m0/s1

HIDE SMILES / InChI

Molecular Formula C51H68N2O15
Molecular Weight 949.09
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 Sat Dec 16 14:16:43 UTC 2023
Edited
by admin
on Sat Dec 16 14:16:43 UTC 2023
Record UNII
N8LS9B1ERY
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2'-O-(4-DIETHYLAMINOBUTANOYL)DOCETAXEL
Common Name English
BENZENEPROPANOIC ACID, .ALPHA.-(4-(DIETHYLAMINO)-1-OXOBUTOXY)-.BETA.-(((1,1-DIMETHYLETHOXY)CARBONYL)AMINO)-, (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-TE
Common Name English
Code System Code Type Description
CAS
2133512-22-6
Created by admin on Sat Dec 16 14:16:43 UTC 2023 , Edited by admin on Sat Dec 16 14:16:43 UTC 2023
PRIMARY
PUBCHEM
134823898
Created by admin on Sat Dec 16 14:16:43 UTC 2023 , Edited by admin on Sat Dec 16 14:16:43 UTC 2023
PRIMARY
FDA UNII
N8LS9B1ERY
Created by admin on Sat Dec 16 14:16:43 UTC 2023 , Edited by admin on Sat Dec 16 14:16:43 UTC 2023
PRIMARY
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