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Details

Stereochemistry RACEMIC
Molecular Formula C38H42Cl2N6O6
Molecular Weight 749.683
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-ACETYL-4-(4-(((2RS,4SR)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)-3-(4-(4-ACETYLPIPERAZIN-1-YL)PHENOXY)PHENYL)PIPERAZINE

SMILES

CC(=O)N1CCN(CC1)C2=CC=C(OC3=CC(=CC=C3OC[C@@H]4CO[C@](CN5C=CN=C5)(O4)C6=CC=C(Cl)C=C6Cl)N7CCN(CC7)C(C)=O)C=C2

InChI

InChIKey=VMDQNVDMNGLNOT-VRLMBGIESA-N
InChI=1S/C38H42Cl2N6O6/c1-27(47)43-13-17-45(18-14-43)30-4-7-32(8-5-30)51-37-22-31(46-19-15-44(16-20-46)28(2)48)6-10-36(37)49-23-33-24-50-38(52-33,25-42-12-11-41-26-42)34-9-3-29(39)21-35(34)40/h3-12,21-22,26,33H,13-20,23-25H2,1-2H3/t33-,38-/m1/s1

HIDE SMILES / InChI

Molecular Formula C38H42Cl2N6O6
Molecular Weight 749.683
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 15:31:18 UTC 2023
Edited
by admin
on Thu Jul 06 15:31:18 UTC 2023
Record UNII
Q66P97422F
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-ACETYL-4-(4-(((2RS,4SR)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)-3-(4-(4-ACETYLPIPERAZIN-1-YL)PHENOXY)PHENYL)PIPERAZINE
Common Name English
KETOCONAZOLE IMPURITY B [EP IMPURITY]
Common Name English
(±)-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)-3-(4-(4-ACETYLPIPERAZIN-1-YL)PHENOXY)PHENYL)PIPERAZINE
Common Name English
Code System Code Type Description
PUBCHEM
71587983
Created by admin on Thu Jul 06 15:31:18 UTC 2023 , Edited by admin on Thu Jul 06 15:31:18 UTC 2023
PRIMARY
CAS
1346598-39-7
Created by admin on Thu Jul 06 15:31:18 UTC 2023 , Edited by admin on Thu Jul 06 15:31:18 UTC 2023
PRIMARY
FDA UNII
Q66P97422F
Created by admin on Thu Jul 06 15:31:18 UTC 2023 , Edited by admin on Thu Jul 06 15:31:18 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
EP