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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H36FN4O9
Molecular Weight 627.6373
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 6
E/Z Centers 0
Charge 1

SHOW SMILES / InChI
Structure of 1-(3-((4-((4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY)-6-METHOXY-7-QUINAZOLINYL)OXY)PROPYL)-1-.BETA.-D-GLUCOPYRANURONOSYLPYRROLIDINIUM

SMILES

COC1=CC2=C(C=C1OCCC[N+]3(CCCC3)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)N=CN=C2OC5=CC=C6NC(C)=CC6=C5F

InChI

InChIKey=JVJSFWHTACVQLH-NEOPOEGOSA-O
InChI=1S/C31H35FN4O9/c1-16-12-17-19(35-16)6-7-21(24(17)32)44-29-18-13-22(42-2)23(14-20(18)33-15-34-29)43-11-5-10-36(8-3-4-9-36)30-27(39)25(37)26(38)28(45-30)31(40)41/h6-7,12-15,25-28,30,35,37-39H,3-5,8-11H2,1-2H3/p+1/t25-,26-,27+,28-,30+/m0/s1

HIDE SMILES / InChI

Molecular Formula C31H36FN4O9
Molecular Weight 627.6373
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 07:07:45 GMT 2025
Edited
by admin
on Wed Apr 02 07:07:45 GMT 2025
Record UNII
4270FV05PH
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-(3-((4-((4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY)-6-METHOXY-7-QUINAZOLINYL)OXY)PROPYL)-1-.BETA.-D-GLUCOPYRANURONOSYLPYRROLIDINIUM
Systematic Name English
CEDIRANIB METABOLITE M3
Preferred Name English
PYRROLIDINIUM, 1-(3-((4-((4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY)-6-METHOXY-7-QUINAZOLINYL)OXY)PROPYL)-1-.BETA.-D-GLUCOPYRANURONOSYL-
Systematic Name English
Code System Code Type Description
FDA UNII
4270FV05PH
Created by admin on Wed Apr 02 07:07:45 GMT 2025 , Edited by admin on Wed Apr 02 07:07:45 GMT 2025
PRIMARY
CAS
1245018-68-1
Created by admin on Wed Apr 02 07:07:45 GMT 2025 , Edited by admin on Wed Apr 02 07:07:45 GMT 2025
PRIMARY
PUBCHEM
154572831
Created by admin on Wed Apr 02 07:07:45 GMT 2025 , Edited by admin on Wed Apr 02 07:07:45 GMT 2025
PRIMARY
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