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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H51N3O6
Molecular Weight 537.7317
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-O-DEMTHEYL ALISKIREN

SMILES

COCCCOC1=CC(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)=CC=C1O

InChI

InChIKey=XLDBISPSZMTXRB-LCXINAFSSA-N
InChI=1S/C29H51N3O6/c1-18(2)21(13-20-9-10-24(33)26(14-20)38-12-8-11-37-7)15-23(30)25(34)16-22(19(3)4)27(35)32-17-29(5,6)28(31)36/h9-10,14,18-19,21-23,25,33-34H,8,11-13,15-17,30H2,1-7H3,(H2,31,36)(H,32,35)/t21-,22-,23-,25-/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H51N3O6
Molecular Weight 537.7317
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 20:13:00 UTC 2023
Edited
by admin
on Thu Jul 06 20:13:00 UTC 2023
Record UNII
334GJ8JD8L
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-O-DEMTHEYL ALISKIREN
Common Name English
ALISKIREN METABOLITE M1
Common Name English
(.ALPHA.S,.GAMMA.S,.DELTA.S,.ZETA.S)-.DELTA.-AMINO-N-(3-AMINO-2,2-DIMETHYL-3-OXOPROPYL)-.GAMMA.,4-DIHYDROXY-3-(3-METHOXYPROPOXY)-.ALPHA.,.ZETA.-BIS(1-METHYLETHYL)BENZENEOCTANAMIDE
Systematic Name English
BENZENEOCTANAMIDE, .DELTA.-AMINO-N-(3-AMINO-2,2-DIMETHYL-3-OXOPROPYL)-.GAMMA.,4-DIHYDROXY-3-(3-METHOXYPROPOXY)-.ALPHA.,.ZETA.-BIS(1-METHYLETHYL)-, (.ALPHA.S,.GAMMA.S,.DELTA.S,.ZETA.S)-
Systematic Name English
Code System Code Type Description
CAS
949925-74-0
Created by admin on Thu Jul 06 20:13:00 UTC 2023 , Edited by admin on Thu Jul 06 20:13:00 UTC 2023
PRIMARY
FDA UNII
334GJ8JD8L
Created by admin on Thu Jul 06 20:13:00 UTC 2023 , Edited by admin on Thu Jul 06 20:13:00 UTC 2023
PRIMARY
PUBCHEM
118752976
Created by admin on Thu Jul 06 20:13:00 UTC 2023 , Edited by admin on Thu Jul 06 20:13:00 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
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