1-(4-(((3S,3'R,4'S,5'S,6'R)-3',4',5'-TRIHYDROXY-6'-(HYDROXYMETHYL)SPIRO(1H-ISOBENZOFURAN-3,2'-TETRAHYDROPYRAN)-5-YL)METHYL)PHENYL)ETHANONE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H24O7
Molecular Weight	400.4218
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 1-(4-(((3S,3'R,4'S,5'S,6'R)-3',4',5'-TRIHYDROXY-6'-(HYDROXYMETHYL)SPIRO(1H-ISOBENZOFURAN-3,2'-TETRAHYDROPYRAN)-5-YL)METHYL)PHENYL)ETHANONE

Structure Search

SMILES

CC(=O)C1=CC=C(CC2=CC=C3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C=C1

InChI

InChIKey=RFOIXGIXQBMUFU-BDHVOXNPSA-N

InChI=1S/C22H24O7/c1-12(24)15-5-2-13(3-6-15)8-14-4-7-16-11-28-22(17(16)9-14)21(27)20(26)19(25)18(10-23)29-22/h2-7,9,18-21,23,25-27H,8,10-11H2,1H3/t18-,19-,20+,21-,22+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C22H24O7
Molecular Weight	400.4218
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 07:55:21 GMT 2023` Edited by `admin` on `Sat Dec 16 07:55:21 GMT 2023`
Record UNII	GNW50P6PXL
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1-(4-(((3S,3'R,4'S,5'S,6'R)-3',4',5'-TRIHYDROXY-6'-(HYDROXYMETHYL)SPIRO(1H-ISOBENZOFURAN-3,2'-TETRAHYDROPYRAN)-5-YL)METHYL)PHENYL)ETHANONE

Systematic Name

English

TOFOGLIFLOZIN METABOLITE M5

Common Name

English

ETHANONE, 1-(4-(((1S,3'R,4'S,5'S,6'R)-3',4',5',6'-TETRAHYDRO-3',4',5'-TRIHYDROXY-6'-(HYDROXYMETHYL)SPIRO(ISOBENZOFURAN-1(3H),2'-(2H)PYRAN)-6-YL)METHYL)PHENYL)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

57556415

Created by admin on Sat Dec 16 07:55:21 GMT 2023 , Edited by admin on Sat Dec 16 07:55:21 GMT 2023

PRIMARY

FDA UNII

GNW50P6PXL

Created by admin on Sat Dec 16 07:55:21 GMT 2023 , Edited by admin on Sat Dec 16 07:55:21 GMT 2023

PRIMARY

CAS

903566-39-2

Created by admin on Sat Dec 16 07:55:21 GMT 2023 , Edited by admin on Sat Dec 16 07:55:21 GMT 2023

PRIMARY

Related Record Type Details


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TOFOGLIFLOZIN ANHYDROUS

PARENT -> METABOLITE

Comments:

PERCENT OF TOTAL DOSE

Qualification:

URINE

Amount: