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Details

Stereochemistry MIXED
Molecular Formula C31H30Cl2N8O4
Molecular Weight 649.527
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-DESALKYL-ITRACONAZOLE

SMILES

ClC1=CC(Cl)=C(C=C1)[C@]3(CN2C=NC=N2)OC[C@@H](COC4=CC=C(C=C4)N5CCN(CC5)C6=CC=C(C=C6)N7C=NNC7=O)O3

InChI

InChIKey=FBAPZOQKYAPBHI-DLFZDVPBSA-N
InChI=1S/C31H30Cl2N8O4/c32-22-1-10-28(29(33)15-22)31(18-40-20-34-19-36-40)44-17-27(45-31)16-43-26-8-6-24(7-9-26)39-13-11-38(12-14-39)23-2-4-25(5-3-23)41-21-35-37-30(41)42/h1-10,15,19-21,27H,11-14,16-18H2,(H,37,42)/t27-,31-/m1/s1

HIDE SMILES / InChI

Molecular Formula C31H30Cl2N8O4
Molecular Weight 649.527
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 Sat Dec 16 01:52:14 GMT 2023
Edited
by admin
on Sat Dec 16 01:52:14 GMT 2023
Record UNII
123KG715O7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-DESALKYL-ITRACONAZOLE
Common Name English
3H-1,2,4-TRIAZOL-3-ONE, 4-(4-(4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-1-PIPERAZINYL)PHENYL)-2,4-DIHYDRO-, CIS-
Systematic Name English
N-DESALKYL ITRACONAZOLE [WHO SDG]
Common Name English
N-desalkyl itraconazole [WHO-DD]
Common Name English
N-DESALKYL ITRACONAZOLE
Common Name English
3H-1,2,4-TRIAZOL-3-ONE, 4-(4-(4-(4-(((2R,4S)-2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-1-PIPERAZINYL)PHENYL)-2,4-DIHYDRO-, REL-
Systematic Name English
Code System Code Type Description
CAS
89848-41-9
Created by admin on Sat Dec 16 01:52:14 GMT 2023 , Edited by admin on Sat Dec 16 01:52:14 GMT 2023
PRIMARY
FDA UNII
123KG715O7
Created by admin on Sat Dec 16 01:52:14 GMT 2023 , Edited by admin on Sat Dec 16 01:52:14 GMT 2023
PRIMARY
PUBCHEM
53789808
Created by admin on Sat Dec 16 01:52:14 GMT 2023 , Edited by admin on Sat Dec 16 01:52:14 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE