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

Details

Stereochemistry ABSOLUTE
Molecular Formula C32H53N3O11
Molecular Weight 655.7767
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-((2S,4S,5S,7S)-4-AMINO-7-(((3-AMINO-2,2-DIMETHYL-3-OXOPROPYL)AMINO)CARBONYL)-5-HYDROXY-8-METHYL-2-(1-METHYLETHYL)NONYL)-2-METHOXYPHENYL

SMILES

COC1=CC=C(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)C=C1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O

InChI

InChIKey=NYEBHWKRRSTHJB-LFOPDFBESA-N
InChI=1S/C32H53N3O11/c1-15(2)18(12-20(33)21(36)13-19(16(3)4)28(40)35-14-32(5,6)31(34)43)10-17-8-9-22(44-7)23(11-17)45-30-26(39)24(37)25(38)27(46-30)29(41)42/h8-9,11,15-16,18-21,24-27,30,36-39H,10,12-14,33H2,1-7H3,(H2,34,43)(H,35,40)(H,41,42)/t18-,19-,20-,21-,24-,25-,26+,27-,30+/m0/s1

HIDE SMILES / InChI

Molecular Formula C32H53N3O11
Molecular Weight 655.7767
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:46:52 UTC 2023
Edited
by admin
on Thu Jul 06 20:46:52 UTC 2023
Record UNII
FK994FE8SE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-((2S,4S,5S,7S)-4-AMINO-7-(((3-AMINO-2,2-DIMETHYL-3-OXOPROPYL)AMINO)CARBONYL)-5-HYDROXY-8-METHYL-2-(1-METHYLETHYL)NONYL)-2-METHOXYPHENYL
Systematic Name English
ALISKIREN METABOLITE M6
Common Name English
5-((2S,4S,5S,7S)-4-AMINO-7-(((3-AMINO-2,2-DIMETHYL-3-OXOPROPYL)AMINO)CARBONYL)-5-HYDROXY-8-METHYL-2-(1-METHYLETHYL)NONYL)-2-METHOXYPHENYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
Code System Code Type Description
CAS
949925-78-4
Created by admin on Thu Jul 06 20:46:52 UTC 2023 , Edited by admin on Thu Jul 06 20:46:52 UTC 2023
PRIMARY
FDA UNII
FK994FE8SE
Created by admin on Thu Jul 06 20:46:52 UTC 2023 , Edited by admin on Thu Jul 06 20:46:52 UTC 2023
PRIMARY
PUBCHEM
156028142
Created by admin on Thu Jul 06 20:46:52 UTC 2023 , Edited by admin on Thu Jul 06 20:46:52 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE