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Also known as: 915095-99-7, [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(3s)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxan-2-yl]methyl acetate, Acetoxy empagliflozin, Schembl1714371, Amy18492, Zb1712
Molecular Formula
C31H35ClO11
Molecular Weight
619.1  g/mol
InChI Key
IVTYEGRDCQLUJE-KTUPMIEBSA-N

CAS 915095-99-7
1 2D Structure

CAS 915095-99-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxan-2-yl]methyl acetate
2.1.2 InChI
InChI=1S/C31H35ClO11/c1-17(33)38-16-27-29(39-18(2)34)31(41-20(4)36)30(40-19(3)35)28(43-27)22-7-10-26(32)23(14-22)13-21-5-8-24(9-6-21)42-25-11-12-37-15-25/h5-10,14,25,27-31H,11-13,15-16H2,1-4H3/t25-,27+,28-,29+,30-,31-/m0/s1
2.1.3 InChI Key
IVTYEGRDCQLUJE-KTUPMIEBSA-N
2.1.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)OC4CCOC4)OC(=O)C)OC(=O)C)OC(=O)C
2.1.5 Isomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O[C@H]4CCOC4)OC(=O)C)OC(=O)C)OC(=O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 915095-99-7

2. [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(3s)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxan-2-yl]methyl Acetate

3. Acetoxy Empagliflozin

4. Schembl1714371

5. Amy18492

6. Zb1712

7. Bs-51344

8. F71486

9. (1s)-1,5-anhydro-1-c-[4-chloro-3-[[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-d-glucitol Tetraacetate

10. (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-(((s)-te; Trahydrofuran-3-yl)oxy)benzyl)phenyl)tetrahydro-2h-pyran-3,4,5-triyl Triacetate

11. (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-(((s)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)tetrahydro-2h-pyran-3,4,5-triyltriacetate

12. 1-[3-[4-[[(3s)-tetrahydrofuran-3-yl]oxy]benzyl]-4-chlorophenyl]-2-o,3-o,4-o,6-o-tetraacetyl-1-deoxy-beta-d-glucopyranose

2.3 Create Date
2012-08-20
3 Chemical and Physical Properties
Molecular Weight 619.1 g/mol
Molecular Formula C31H35ClO11
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass618.1867896 g/mol
Monoisotopic Mass618.1867896 g/mol
Topological Polar Surface Area133 Ų
Heavy Atom Count43
Formal Charge0
Complexity967
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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