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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H49N3O7
Molecular Weight 551.7153
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3'-DESMETHOXY ALISKIREN 3'-CARBOXYLIC ACID

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=C1OCCC(O)=O

InChI

InChIKey=WGLWFINTGGHHBQ-MLCQCVOFSA-N
InChI=1S/C29H49N3O7/c1-17(2)20(12-19-8-9-24(38-7)25(13-19)39-11-10-26(34)35)14-22(30)23(33)15-21(18(3)4)27(36)32-16-29(5,6)28(31)37/h8-9,13,17-18,20-23,33H,10-12,14-16,30H2,1-7H3,(H2,31,37)(H,32,36)(H,34,35)/t20-,21-,22-,23-/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H49N3O7
Molecular Weight 551.7153
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:11:44 UTC 2023
Edited
by admin
on Thu Jul 06 20:11:44 UTC 2023
Record UNII
8BR2LU46VW
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3'-DESMETHOXY ALISKIREN 3'-CARBOXYLIC ACID
Common Name English
PROPANOIC ACID, 3-(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-METHOXYPHENOXY)-
Systematic Name English
3-(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-METHOXYPHENOXY)PROPANOIC ACID
Systematic Name English
ALISKIREN METABOLITE M2
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID80747542
Created by admin on Thu Jul 06 20:11:44 UTC 2023 , Edited by admin on Thu Jul 06 20:11:44 UTC 2023
PRIMARY
CAS
949925-75-1
Created by admin on Thu Jul 06 20:11:44 UTC 2023 , Edited by admin on Thu Jul 06 20:11:44 UTC 2023
PRIMARY
FDA UNII
8BR2LU46VW
Created by admin on Thu Jul 06 20:11:44 UTC 2023 , Edited by admin on Thu Jul 06 20:11:44 UTC 2023
PRIMARY
PUBCHEM
71315706
Created by admin on Thu Jul 06 20:11:44 UTC 2023 , Edited by admin on Thu Jul 06 20:11:44 UTC 2023
PRIMARY
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