U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C25H29F3N2O8
Molecular Weight 542.5016
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-((((2S,3S)-2-PHENYL-3-PIPERIDINYL)AMINO)METHYL)-4-(TRIFLUOROMETHOXY)PHENYL

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(OC(F)(F)F)C=C2CN[C@H]3CCCN[C@H]3C4=CC=CC=C4)O[C@@H]([C@H]1O)C(O)=O

InChI

InChIKey=GQQBZEWKUOQAPH-SSHGPHHNSA-N
InChI=1S/C25H29F3N2O8/c26-25(27,28)38-15-8-9-17(36-24-21(33)19(31)20(32)22(37-24)23(34)35)14(11-15)12-30-16-7-4-10-29-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18-22,24,29-33H,4,7,10,12H2,(H,34,35)/t16-,18-,19-,20-,21+,22-,24+/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-((((2S,3S)-2-PHENYL-3-PIPERIDINYL)AMINO)METHYL)-4-(TRIFLUOROMETHOXY)PHENYL
Systematic Name English
2-((((2S,3S)-2-PHENYL-3-PIPERIDINYL)AMINO)METHYL)-4-(TRIFLUOROMETHOXY)PHENYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
CP-122721 METABOLITE M4
Common Name English
Code System Code Type Description
FDA UNII
NDL1FEY5R9
Created by admin on Sat Dec 16 16:11:43 GMT 2023 , Edited by admin on Sat Dec 16 16:11:43 GMT 2023
PRIMARY
CAS
915205-80-0
Created by admin on Sat Dec 16 16:11:43 GMT 2023 , Edited by admin on Sat Dec 16 16:11:43 GMT 2023
PRIMARY
PUBCHEM
154572881
Created by admin on Sat Dec 16 16:11:43 GMT 2023 , Edited by admin on Sat Dec 16 16:11:43 GMT 2023
PRIMARY
EPA CompTox
DTXSID801025039
Created by admin on Sat Dec 16 16:11:43 GMT 2023 , Edited by admin on Sat Dec 16 16:11:43 GMT 2023
PRIMARY