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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H55N3O7
Molecular Weight 593.795
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ATG-045

SMILES

COCCCOC1=CC(C[C@@H](C[C@H](NC(C)=O)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=CC=C1OC

InChI

InChIKey=VCFHYFVMIMKBHH-FWEHEUNISA-N
InChI=1S/C32H55N3O7/c1-20(2)24(15-23-11-12-28(41-9)29(16-23)42-14-10-13-40-8)17-26(35-22(5)36)27(37)18-25(21(3)4)30(38)34-19-32(6,7)31(33)39/h11-12,16,20-21,24-27,37H,10,13-15,17-19H2,1-9H3,(H2,33,39)(H,34,38)(H,35,36)/t24-,25-,26-,27-/m0/s1

HIDE SMILES / InChI

Molecular Formula C32H55N3O7
Molecular Weight 593.795
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 20:28:27 UTC 2023
Edited
by admin
on Thu Jul 06 20:28:27 UTC 2023
Record UNII
QX2M79MA6T
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ATG-045
Code English
BENZENEOCTANAMIDE, .DELTA.-(ACETYLAMINO)-N-(3-AMINO-2,2-DIMETHYL-3-OXOPROPYL)-.GAMMA.-HYDROXY-4-METHOXY-3-(3-METHOXYPROPOXY)-.ALPHA.,.ZETA.-BIS(1-METHYLETHYL)-, (.ALPHA.S,.DELTA.S,.GAMMA.S,.ZETA.S)-
Systematic Name English
ALISKIREN METABOLITE M12
Common Name English
(.ALPHA.S,.DELTA.S,.GAMMA.S,.ZETA.S)-.DELTA.-(ACETYLAMINO)-N-(3-AMINO-2,2-DIMETHYL-3-OXOPROPYL)-.GAMMA.-HYDROXY-4-METHOXY-3-(3-METHOXYPROPOXY)-.ALPHA.,.ZETA.-BIS(1-METHYLETHYL)BENZENEOCTANAMIDE
Systematic Name English
ATG045
Code English
BENZENEOCTANAMIDE, .DELTA.-(ACETYLAMINO)-N-(3-AMINO-2,2-DIMETHYL-3-OXOPROPYL)-.GAMMA.-HYDROXY-4-METHOXY-3-(3-METHOXYPROPOXY)-.ALPHA.,.ZETA.-BIS(1-METHYLETHYL)-, (.ALPHA.S,.GAMMA.S,.DELTA.S,.ZETA.S)-
Systematic Name English
Code System Code Type Description
FDA UNII
QX2M79MA6T
Created by admin on Thu Jul 06 20:28:27 UTC 2023 , Edited by admin on Thu Jul 06 20:28:27 UTC 2023
PRIMARY
CAS
627863-29-0
Created by admin on Thu Jul 06 20:28:27 UTC 2023 , Edited by admin on Thu Jul 06 20:28:27 UTC 2023
PRIMARY
PUBCHEM
9873303
Created by admin on Thu Jul 06 20:28:27 UTC 2023 , Edited by admin on Thu Jul 06 20:28:27 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE