U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C32H35N5O9
Molecular Weight 633.6484
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 3-(4-(4-(2-(AMINOCARBONYL)-2,3-DIHYDRO-5-BENZOFURANYL)-1-PIPERAZINYL)BUTYL)-5-CYANO-2,3-DIHYDRO-1H-INDOL-6-YL

SMILES

NC(=O)C1=CC2=CC(=CC=C2O1)N3CCN(CCCCC4=CNC5=C4C=C(C#N)C(O[C@H]6O[C@H]([C@H](O)[C@@H](O)[C@@H]6O)C(O)=O)=C5)CC3

InChI

InChIKey=DXUXGQNLHNJQPD-IOTTWRDDSA-N
InChI=1S/C32H35N5O9/c33-15-19-12-21-17(16-35-22(21)14-24(19)45-32-28(40)26(38)27(39)29(46-32)31(42)43)3-1-2-6-36-7-9-37(10-8-36)20-4-5-23-18(11-20)13-25(44-23)30(34)41/h4-5,11-14,16,26-29,32,35,38-40H,1-3,6-10H2,(H2,34,41)(H,42,43)/t26-,27-,28+,29-,32+/m1/s1

HIDE SMILES / InChI

Molecular Formula C32H35N5O9
Molecular Weight 633.6484
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
GQ8438GYV2
Record Status Validated (UNII)
Record Version