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

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

Structure Search

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 GMT 2023` Edited by `admin` on `Sat Dec 16 15:17:41 GMT 2023`
Record UNII	KU641CZY53
Record Status	`Validated (UNII)`
Record Version

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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 GMT 2023 , Edited by admin on Sat Dec 16 15:17:41 GMT 2023

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CAS

1159613-25-8

Created by admin on Sat Dec 16 15:17:41 GMT 2023 , Edited by admin on Sat Dec 16 15:17:41 GMT 2023

PRIMARY

FDA UNII

KU641CZY53

Created by admin on Sat Dec 16 15:17:41 GMT 2023 , Edited by admin on Sat Dec 16 15:17:41 GMT 2023

PRIMARY

EPA CompTox

DTXSID90747417

Created by admin on Sat Dec 16 15:17:41 GMT 2023 , Edited by admin on Sat Dec 16 15:17:41 GMT 2023

PRIMARY

Related Record Type Details


					YO603Y8113

DARUNAVIR

PARENT -> METABOLITE

Qualification:

URINE