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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H31N5O7
Molecular Weight 477.5108
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-((E)-(((2E)-2-((5-METHOXY-1H-INDOL-3-YL)METHYLENE)HYDRAZINO)-(PENTYLAMINO)METHYLENE)AMINO)TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

CCCCCN\C(N\N=C\C1=CNC2=C1C=C(OC)C=C2)=N/[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O

InChI

InChIKey=YNSCCYFJRFKNAM-CQHPDCDNSA-N
InChI=1S/C22H31N5O7/c1-3-4-5-8-23-22(26-20-18(30)16(28)17(29)19(34-20)21(31)32)27-25-11-12-10-24-15-7-6-13(33-2)9-14(12)15/h6-7,9-11,16-20,24,28-30H,3-5,8H2,1-2H3,(H,31,32)(H2,23,26,27)/b25-11+/t16-,17-,18+,19-,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H31N5O7
Molecular Weight 477.5108
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:51:06 UTC 2023
Edited
by admin
on Thu Jul 06 20:51:06 UTC 2023
Record UNII
GEO0WHY23Y
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-((E)-(((2E)-2-((5-METHOXY-1H-INDOL-3-YL)METHYLENE)HYDRAZINO)-(PENTYLAMINO)METHYLENE)AMINO)TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
TEGASEROD METABOLITE M45.3
Common Name English
Code System Code Type Description
FDA UNII
GEO0WHY23Y
Created by admin on Thu Jul 06 20:51:06 UTC 2023 , Edited by admin on Thu Jul 06 20:51:06 UTC 2023
PRIMARY
PUBCHEM
146019367
Created by admin on Thu Jul 06 20:51:06 UTC 2023 , Edited by admin on Thu Jul 06 20:51:06 UTC 2023
PRIMARY
Related Record Type Details
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