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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

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
  • Download
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
PRIMARY
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
PARENT -> METABOLITE
URINE