(1R,2S)-1-((((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)METHYL)-2-(((((3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL)OXY)CARBONYL)AMINO)-3-PHENYLPROPYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C33H45N3O13S
Molecular Weight	723.788
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (1R,2S)-1-((((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)METHYL)-2-(((((3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL)OXY)CARBONYL)AMINO)-3-PHENYLPROPYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID

Structure Search

SMILES

[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC=C(N)C=C4)O[C@]5([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O

InChI

InChIKey=QZOVHLAWBUMQFG-XXNFXRIYSA-N

InChI=1S/C33H45N3O13S/c1-18(2)15-36(50(43,44)21-10-8-20(34)9-11-21)16-24(47-32-28(39)26(37)27(38)29(49-32)30(40)41)23(14-19-6-4-3-5-7-19)35-33(42)48-25-17-46-31-22(25)12-13-45-31/h3-11,18,22-29,31-32,37-39H,12-17,34H2,1-2H3,(H,35,42)(H,40,41)/t22-,23-,24+,25-,26-,27-,28+,29-,31+,32+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C33H45N3O13S
Molecular Weight	723.788
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:40:05 GMT 2023` Edited by `admin` on `Sat Dec 16 14:40:05 GMT 2023`
Record UNII	H2IG33O2AN
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(1R,2S)-1-((((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)METHYL)-2-(((((3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL)OXY)CARBONYL)AMINO)-3-PHENYLPROPYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID

Systematic Name

English

DARUNAVIR METABOLITE M20

Common Name

English

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (1R,2S)-1-((((4-AMINOPHENYL)SULFONYL)(2-METHYLPROPYL)AMINO)METHYL)-2-(((((3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL)OXY)CARBONYL)AMINO)-3-PHENYLPROPYL

Systematic Name

English

Code System Code Type Description

CAS

1159613-27-0

Created by admin on Sat Dec 16 14:40:05 GMT 2023 , Edited by admin on Sat Dec 16 14:40:05 GMT 2023

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EPA CompTox

DTXSID50747418

Created by admin on Sat Dec 16 14:40:05 GMT 2023 , Edited by admin on Sat Dec 16 14:40:05 GMT 2023

PRIMARY

FDA UNII

H2IG33O2AN

Created by admin on Sat Dec 16 14:40:05 GMT 2023 , Edited by admin on Sat Dec 16 14:40:05 GMT 2023

PRIMARY

PUBCHEM

71315191

Created by admin on Sat Dec 16 14:40:05 GMT 2023 , Edited by admin on Sat Dec 16 14:40:05 GMT 2023

PRIMARY

Related Record Type Details


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DARUNAVIR

PARENT -> METABOLITE

Qualification:

URINE