2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[[2-[[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]amino]ethyl]formylamino]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C36H40F2N8O5
Molecular Weight	702.7502
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[[2-[[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]amino]ethyl]formylamino]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol

Structure Search

SMILES

CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C2=CC=C(NCCN(C=O)C3=CC=C(OC[C@@H]4CO[C@](CN5C=NC=N5)(C4)C6=CC=C(F)C=C6F)C=C3)C=C2

InChI

InChIKey=CAWXPFQHAJHELH-YUYQYMTJSA-N

InChI=1S/C36H40F2N8O5/c1-3-34(25(2)48)46-35(49)45(23-42-46)30-7-5-28(6-8-30)40-14-15-43(24-47)29-9-11-31(12-10-29)50-18-26-17-36(51-19-26,20-44-22-39-21-41-44)32-13-4-27(37)16-33(32)38/h4-13,16,21-26,34,40,48H,3,14-15,17-20H2,1-2H3/t25-,26+,34-,36-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C36H40F2N8O5
Molecular Weight	702.7502
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:01:51 GMT 2025` Edited by `admin` on `Wed Apr 02 17:01:51 GMT 2025`
Record UNII	N8WAZ3SZ2W
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[[2-[[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]amino]ethyl]formylamino]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol

Systematic Name

English

Desethylene Posaconazole N(triazolonophenyl)-Formyl

Preferred Name

English

Posaconazole Impurity C

Common Name

English

D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[[2-[[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]amino]ethyl]formylamino]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-

Systematic Name

English

Posaconazole Impurity 42

Common Name

English

Code System Code Type Description

CAS

357189-96-9

Created by admin on Wed Apr 02 17:01:51 GMT 2025 , Edited by admin on Wed Apr 02 17:01:51 GMT 2025

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PUBCHEM

101117211

Created by admin on Wed Apr 02 17:01:51 GMT 2025 , Edited by admin on Wed Apr 02 17:01:51 GMT 2025

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FDA UNII

N8WAZ3SZ2W

Created by admin on Wed Apr 02 17:01:51 GMT 2025 , Edited by admin on Wed Apr 02 17:01:51 GMT 2025

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