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Details

Stereochemistry ABSOLUTE
Molecular Formula C40H47NO13
Molecular Weight 749.8001
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 12-DEBENZOYLPACLITAXEL

SMILES

CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](O)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChIKey=UBFOEBYDKFYZED-KWIOUIIFSA-N
InChI=1S/C40H47NO13/c1-20-25(53-36(49)30(45)29(23-13-9-7-10-14-23)41-35(48)24-15-11-8-12-16-24)18-40(50)34(47)32-38(6,26(44)17-27-39(32,19-51-27)54-22(3)43)33(46)31(52-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,47,50H,17-19H2,1-6H3,(H,41,48)/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1

HIDE SMILES / InChI

Molecular Formula C40H47NO13
Molecular Weight 749.8001
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 Mon Mar 31 21:23:11 GMT 2025
Edited
by admin
on Mon Mar 31 21:23:11 GMT 2025
Record UNII
R50K9CUX7Z
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
12-DEBENZOYLPACLITAXEL
Preferred Name English
Code System Code Type Description
CAS
186799-63-3
Created by admin on Mon Mar 31 21:23:11 GMT 2025 , Edited by admin on Mon Mar 31 21:23:11 GMT 2025
PRIMARY
EPA CompTox
DTXSID40171940
Created by admin on Mon Mar 31 21:23:11 GMT 2025 , Edited by admin on Mon Mar 31 21:23:11 GMT 2025
PRIMARY
PUBCHEM
68237813
Created by admin on Mon Mar 31 21:23:11 GMT 2025 , Edited by admin on Mon Mar 31 21:23:11 GMT 2025
PRIMARY
FDA UNII
R50K9CUX7Z
Created by admin on Mon Mar 31 21:23:11 GMT 2025 , Edited by admin on Mon Mar 31 21:23:11 GMT 2025
PRIMARY