Deschloroempagliflozin

CAT: 0572-TRC-D290883-500MGSize: 500 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-D290883-500MGSize:500 mg

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CAS Number

2452301-27-6

Synonyms

(2R,3S,4R,5R,6S)-2-(Hydroxymethyl)-6-(3-(4-(((S)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol;

Hazard Statement

No Data Available

Molecular Formula

C23H28O7

Molecular Weight

416.46

Shipping Conditions

Room Temperature

Chemical Information

Empagliflozin Impurity 17

CAS Number	2452301-27-6
PubChem CID	129012007
IUPAC Name	(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxane-3,4,5-triol
Molecular Formula	C23H28O7
Molecular Weight	416.5
XLogP	1.4
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	30
Formal Charge	0
Complexity	524

SMILES

C1COC[C@H]1OC2=CC=C(C=C2)CC3=CC(=CC=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C23H28O7/c24-12-19-20(25)21(26)22(27)23(30-19)16-3-1-2-15(11-16)10-14-4-6-17(7-5-14)29-18-8-9-28-13-18/h1-7,11,18-27H,8-10,12-13H2/t18-,19+,20+,21-,22+,23-/m0/s1

InChIKey

OQMQDKPDEZRGNE-PQBVEICXSA-N

Chemical Structure

2D Structure

CAS: 2452301-27-6

CID: 129012007

Formula: C23H28O7

MW: 416.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	416.5
XLogP3	1.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	416.18350323
Monoisotopic Mass	416.18350323
Topological Polar Surface Area	109 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	524
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
446256-01	Deschloroempagliflozin

Deschloroempagliflozin

Chemical Information

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