KETO-ITRACONAZOLE

Details

Stereochemistry	MIXED
Molecular Formula	C35H36Cl2N8O5
Molecular Weight	719.617
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(N1N=CN(C1=O)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(OC[C@@H]5CO[C@](CN6C=NC=N6)(O5)C7=C(Cl)C=C(Cl)C=C7)C=C4)C(C)=O

InChI

InChIKey=GZEZATDDANETAV-CEAPFGRNSA-N

InChI=1S/C35H36Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-24,31H,13-16,18-20H2,1-2H3/t24?,31-,35-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C35H36Cl2N8O5
Molecular Weight	719.617
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	2 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 01:27:32 GMT 2023` Edited by `admin` on `Sat Dec 16 01:27:32 GMT 2023`
Record UNII	R12K4F9DN6
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

KETO-ITRACONAZOLE

Common Name

English

Keto itraconazole [WHO-DD]

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-2-(1-METHYL-2-OXOPROPYL)-, REL-

Systematic Name

English

KETO 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-2-(1-METHYL-2-OXOPROPYL)-, (2.ALPHA.,4.ALPHA.)-(±)-

Systematic Name

English

Code System Code Type Description

CAS

112560-33-5

Created by admin on Sat Dec 16 01:27:32 GMT 2023 , Edited by admin on Sat Dec 16 01:27:32 GMT 2023

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EPA CompTox

DTXSID00662046

Created by admin on Sat Dec 16 01:27:32 GMT 2023 , Edited by admin on Sat Dec 16 01:27:32 GMT 2023

PRIMARY

PUBCHEM

53865186

Created by admin on Sat Dec 16 01:27:32 GMT 2023 , Edited by admin on Sat Dec 16 01:27:32 GMT 2023

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FDA UNII

R12K4F9DN6

Created by admin on Sat Dec 16 01:27:32 GMT 2023 , Edited by admin on Sat Dec 16 01:27:32 GMT 2023

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