U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

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 1-DEOXY-1-((4-((((2R,3S)-3-(((((3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL)OXY)CARBONYL)AMINO)-2-HYDROXY-4-PHENYLBUTYL)(2-METHYLPROPYL)AMINO)SULFONYL)PHENYL)AMINO)-.BETA.-D-GLUCOPYRANURONIC ACID

SMILES

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

InChI

InChIKey=XXXHCLBMCZVFGB-VMMQOENWSA-N
InChI=1S/C33H45N3O13S/c1-18(2)15-36(50(44,45)21-10-8-20(9-11-21)34-30-28(40)26(38)27(39)29(49-30)31(41)42)16-24(37)23(14-19-6-4-3-5-7-19)35-33(43)48-25-17-47-32-22(25)12-13-46-32/h3-11,18,22-30,32,34,37-40H,12-17H2,1-2H3,(H,35,43)(H,41,42)/t22-,23-,24+,25-,26-,27-,28+,29-,30+,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 15:17:41 UTC 2023
Edited
by admin
on Sat Dec 16 15:17:41 UTC 2023
Record UNII
KU641CZY53
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-DEOXY-1-((4-((((2R,3S)-3-(((((3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL)OXY)CARBONYL)AMINO)-2-HYDROXY-4-PHENYLBUTYL)(2-METHYLPROPYL)AMINO)SULFONYL)PHENYL)AMINO)-.BETA.-D-GLUCOPYRANURONIC ACID
Systematic Name English
.BETA.-D-GLUCOPYRANURONIC ACID, 1-DEOXY-1-((4-((((2R,3S)-3-(((((3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL)OXY)CARBONYL)AMINO)-2-HYDROXY-4-PHENYLBUTYL)(2-METHYLPROPYL)AMINO)SULFONYL)PHENYL)AMINO)-
Systematic Name English
DARUNAVIR METABOLITE M18
Common Name English
Code System Code Type Description
PUBCHEM
71315190
Created by admin on Sat Dec 16 15:17:41 UTC 2023 , Edited by admin on Sat Dec 16 15:17:41 UTC 2023
PRIMARY
CAS
1159613-25-8
Created by admin on Sat Dec 16 15:17:41 UTC 2023 , Edited by admin on Sat Dec 16 15:17:41 UTC 2023
PRIMARY
FDA UNII
KU641CZY53
Created by admin on Sat Dec 16 15:17:41 UTC 2023 , Edited by admin on Sat Dec 16 15:17:41 UTC 2023
PRIMARY
EPA CompTox
DTXSID90747417
Created by admin on Sat Dec 16 15:17:41 UTC 2023 , Edited by admin on Sat Dec 16 15:17:41 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE