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Peracetyl Empagliflozin

CAT: 0572-TRC-P285355-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P285355-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
915095-99-7
Synonyms
Peracetyl Empagliflozin; D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-, 2,3,4,6-tetraacetate, (1S)- (ACI); D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-, tetraacetate, (1S)-
Hazard Statement
No Data Available
Smiles
CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2
Molecular Formula
C31 H35 Cl O11
Molecular Weight
619.056
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
Additionnal Information
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
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Peracetyl Empagliflozin
CAS Number915095-99-7
PubChem CID59346348
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
Molecular FormulaC31H35ClO11
Molecular Weight619.1
XLogP3.8
Topological Polar Surface Area133
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count43
Formal Charge0
Complexity967
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
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
InChIKey
IVTYEGRDCQLUJE-KTUPMIEBSA-N
Chemical Structure
2D Structure
2D structure of Peracetyl Empagliflozin
CAS: 915095-99-7
CID: 59346348
Formula: C31H35ClO11
MW: 619.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight619.1
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass618.1867896
Monoisotopic Mass618.1867896
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
Compound Is CanonicalizedYes

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