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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H33FO11S
Molecular Weight 620.64
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6R)-6-((2S,3R,4S,5S,6R)-2-(3-((5-(4-FLUOROPHENYL)-2-THIENYL)METHYL)-4-METHYL-PHENYL)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-3-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

[H][C@@]5(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C2=CC=C(C)C(CC3=CC=C(S3)C4=CC=C(F)C=C4)=C2)O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O

InChI

InChIKey=TZIBMGFJORCASO-WUEFXTSHSA-N
InChI=1S/C30H33FO11S/c1-13-2-3-15(10-16(13)11-18-8-9-20(43-18)14-4-6-17(31)7-5-14)26-27(23(35)21(33)19(12-32)40-26)41-30-25(37)22(34)24(36)28(42-30)29(38)39/h2-10,19,21-28,30,32-37H,11-12H2,1H3,(H,38,39)/t19-,21-,22+,23+,24+,25-,26+,27-,28+,30-/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H33FO11S
Molecular Weight 620.64
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:53:52 GMT 2023
Edited
by admin
on Sat Dec 16 16:53:52 GMT 2023
Record UNII
64EQY425J6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6R)-6-((2S,3R,4S,5S,6R)-2-(3-((5-(4-FLUOROPHENYL)-2-THIENYL)METHYL)-4-METHYL-PHENYL)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-3-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
CANAGLIFLOZIN METABOLITE M5
Common Name English
JNJ-41980874
Common Name English
Code System Code Type Description
PUBCHEM
156596667
Created by admin on Sat Dec 16 16:53:52 GMT 2023 , Edited by admin on Sat Dec 16 16:53:52 GMT 2023
PRIMARY
FDA UNII
64EQY425J6
Created by admin on Sat Dec 16 16:53:52 GMT 2023 , Edited by admin on Sat Dec 16 16:53:52 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MAJOR
PLASMA; URINE