POSACONAZOLE-GLUCURONIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C43H50F2N8O10
Molecular Weight	876.9015
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]8(O[C@@H](C)[C@H](CC)N1N=CN(C1=O)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(OC[C@@H]5CO[C@](CN6C=NC=N6)(C5)C7=C(F)C=C(F)C=C7)C=C4)O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(O)=O

InChI

InChIKey=RMRMLQCGGXZVLN-OPXQCEFMSA-N

InChI=1S/C43H50F2N8O10/c1-3-35(26(2)62-41-38(56)36(54)37(55)39(63-41)40(57)58)53-42(59)52(25-48-53)31-7-5-29(6-8-31)49-14-16-50(17-15-49)30-9-11-32(12-10-30)60-20-27-19-43(61-21-27,22-51-24-46-23-47-51)33-13-4-28(44)18-34(33)45/h4-13,18,23-27,35-39,41,54-56H,3,14-17,19-22H2,1-2H3,(H,57,58)/t26-,27+,35-,36-,37-,38+,39-,41+,43-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C43H50F2N8O10
Molecular Weight	876.9015
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:46:14 UTC 2023` Edited by `admin` on `Sat Dec 16 08:46:14 UTC 2023`
Record UNII	XW2D9U7U5H
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

POSACONAZOLE-GLUCURONIDE

Common Name

English

POSACONAZOLE (M8)

Common Name

English

D-THREO-PENTITOL, 2,5-ANHYDRO-1,3,4-TRIDEOXY-2-C-(2,4-DIFLUOROPHENYL)-4-((4-(4-(4-(1-((1S,2S)-1-ETHYL-2-(.BETA.-D-GLUCOPYRANURONOSYLOXY)PROPYL)-1,5-DIHYDRO-5-OXO-4H-1,2,4-TRIAZOL-4-YL)PHENYL)-1-PIPERAZINYL)PHENOXY)METHYL)-1-(1H-1,2,4-TRIAZOL-1-YL)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

156028141

Created by admin on Sat Dec 16 08:46:14 UTC 2023 , Edited by admin on Sat Dec 16 08:46:14 UTC 2023

PRIMARY

FDA UNII

XW2D9U7U5H

Created by admin on Sat Dec 16 08:46:14 UTC 2023 , Edited by admin on Sat Dec 16 08:46:14 UTC 2023

PRIMARY

CAS

697751-82-9

Created by admin on Sat Dec 16 08:46:14 UTC 2023 , Edited by admin on Sat Dec 16 08:46:14 UTC 2023

PRIMARY

Related Record Type Details


					6TK1G07BHZ

POSACONAZOLE

PARENT -> METABOLITE

Comments:

up to 28% in plasma, 1.4% urine; major posaconazole-glucuronide produced from human liver microsomes was mediated via UGT1A4 (In vitro, Drug Metabolism and Disposition, Volume 32, Issue 2, Pages 267-271, Journal 2004)

Interaction Type:

MAJOR

Qualification:

PLASMA; URINE

Amount: