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Also known as: Shr3824, Shr-3824, 1623804-44-3, Unii-21p2m98388, 21p2m98388, (1r,2s,3s,4r,5r)-5-(4-chloro-3-(4-ethoxy-3-fluorobenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

Molecular Formula

C₂₂H₂₄ClFO₇

Molecular Weight

454.9 g/mol

InChI Key

HYTPDMFFHVZBOR-VNXMGFANSA-N

FDA UNII

21P2M98388

Henagliflozin has been used in trials studying the treatment of Type 2 Diabetes.

1 2D Structure

Henagliflozin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S,3S,4R,5R)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

2.1.2 InChI

InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22+/m0/s1

2.1.3 InChI Key

HYTPDMFFHVZBOR-VNXMGFANSA-N

2.1.4 Canonical SMILES

CCOC1=C(C=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)Cl)F

2.1.5 Isomeric SMILES

CCOC1=C(C=C(C=C1)CC2=C(C=CC(=C2)[C@]34[C@@H]([C@H]([C@@H]([C@](O3)(CO4)CO)O)O)O)Cl)F

2.2 Other Identifiers

2.2.1 UNII

21P2M98388

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Shr-3824

2.3.2 Depositor-Supplied Synonyms

1. Shr3824

2. Shr-3824

3. 1623804-44-3

4. Unii-21p2m98388

5. 21p2m98388

6. (1r,2s,3s,4r,5r)-5-(4-chloro-3-(4-ethoxy-3-fluorobenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

7. 1358579-22-2

8. Starbld0041053

9. Henagliflozin [who-dd]

10. Chembl4297431

11. Schembl19461614

12. Akos040752005

13. Db11939

14. Hy-123011

15. Cs-0079855

16. Q27253567

17. ((1r,2s,3s,4r,5r)-5-(4-chloro-3-(4-ethoxy-3-fluorobenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol

18. .beta.-d-glucopyranose, 1,6-anhydro-1-c-(4-chloro-3-((4-ethoxy-3-fluorophenyl)methyl)phenyl)-5-c-(hydroxymethyl)-

2.4 Create Date

2012-03-12

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₄ClFO₇
Molecular Weight	454.9 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	109
Heavy Atom Count	31
Formal Charge	0
Complexity	629
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1