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2D Structure
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

2D Structure

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 Weight 454.9 g/mol
Molecular Formula C22H24ClFO7
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area109
Heavy Atom Count31
Formal Charge0
Complexity629
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1