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

Details

Stereochemistry ABSOLUTE
Molecular Formula C35H45N5O8
Molecular Weight 663.7605
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GRAZOPREVIR METABOLITE M-10

SMILES

[H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N3C[C@@]([H])(C[C@H]3C(=O)N[C@@]4(C[C@@]4([H])C=C)C(O)=O)OC5=NC6=CC(OC)=CC=C6N=C5CCCCC2)C(C)(C)C

InChI

InChIKey=KBHQXKLVXXJTCO-QBWGSXJWSA-N
InChI=1S/C35H45N5O8/c1-6-20-17-35(20,32(43)44)39-29(41)26-16-22-18-40(26)31(42)28(34(2,3)4)38-33(45)48-27-14-19(27)10-8-7-9-11-24-30(47-22)37-25-15-21(46-5)12-13-23(25)36-24/h6,12-13,15,19-20,22,26-28H,1,7-11,14,16-18H2,2-5H3,(H,38,45)(H,39,41)(H,43,44)/t19-,20-,22-,26+,27-,28-,35-/m1/s1

HIDE SMILES / InChI

Molecular Formula C35H45N5O8
Molecular Weight 663.7605
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 13:16:26 GMT 2023
Edited
by admin
on Sat Dec 16 13:16:26 GMT 2023
Record UNII
X9Y2H2A8PW
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
GRAZOPREVIR METABOLITE M-10
Common Name English
(1R,2S)-1-((33R,35S,91R,92R,5S)-5-(TERT-BUTYL)-17-METHOXY-4,7-DIOXO-2,8-DIOXA-6-AZA-1(2,3)-QUINOXALINA-3(3,1)-PYRROLIDINA-9(1,2)-CYCLOPROPANACYCLOTETRADECAPHANE-35-CARBOXAMIDO)-2-VINYLCYCLOPROPANE-1-CARBOXYLIC ACID
Systematic Name English
Code System Code Type Description
PUBCHEM
156596560
Created by admin on Sat Dec 16 13:16:26 GMT 2023 , Edited by admin on Sat Dec 16 13:16:26 GMT 2023
PRIMARY
FDA UNII
X9Y2H2A8PW
Created by admin on Sat Dec 16 13:16:26 GMT 2023 , Edited by admin on Sat Dec 16 13:16:26 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE