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Details

Stereochemistry ABSOLUTE
Molecular Formula C26H29F3N4O8
Molecular Weight 582.5257
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-(4-(4-(2-(2-OXO-3H-BENZIMIDAZOL-1-YL)ETHYL)PIPERAZIN-1-YL)-2-(TRIFLUOROMETHYL)PHENOXY)TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2C(F)(F)F)N3CCN(CCN4C(=O)NC5=C4C=CC=C5)CC3)O[C@@H]([C@H]1O)C(O)=O

InChI

InChIKey=STKFDOHMEUCRTP-QMDPOKHVSA-N
InChI=1S/C26H29F3N4O8/c27-26(28,29)15-13-14(5-6-18(15)40-24-21(36)19(34)20(35)22(41-24)23(37)38)32-10-7-31(8-11-32)9-12-33-17-4-2-1-3-16(17)30-25(33)39/h1-6,13,19-22,24,34-36H,7-12H2,(H,30,39)(H,37,38)/t19-,20-,21+,22-,24+/m0/s1

HIDE SMILES / InChI

Molecular Formula C26H29F3N4O8
Molecular Weight 582.5257
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:11:12 GMT 2023
Edited
by admin
on Sat Dec 16 15:11:12 GMT 2023
Record UNII
ZC7SGC7P97
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-(4-(4-(2-(2-OXO-3H-BENZIMIDAZOL-1-YL)ETHYL)PIPERAZIN-1-YL)-2-(TRIFLUOROMETHYL)PHENOXY)TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
BI 404016 ZW
Common Name English
FLIBANSERIN METABOLITE M26
Common Name English
Code System Code Type Description
PUBCHEM
156596732
Created by admin on Sat Dec 16 15:11:12 GMT 2023 , Edited by admin on Sat Dec 16 15:11:12 GMT 2023
PRIMARY
FDA UNII
ZC7SGC7P97
Created by admin on Sat Dec 16 15:11:12 GMT 2023 , Edited by admin on Sat Dec 16 15:11:12 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
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