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Ertugliflozin-d5

CAT: 0572-TRC-E635091-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E635091-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1298086-22-2
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(Cc2cc(ccc2Cl)[C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)cc1
Molecular Formula
C22 D5 H20 Cl O7
Molecular Weight
441.913
InChI
InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1/i1D3,2D2
Additionnal Information
IUPAC name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Shipping Conditions
Room Temperature

Chemical Information

Ertugliflozin-d5
CAS Number1298086-22-2
PubChem CID52934406
IUPAC Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Molecular FormulaC22H25ClO7
Molecular Weight441.9
XLogP1.7
Topological Polar Surface Area109
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity586
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl
InChI
InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1/i1D3,2D2
InChIKey
MCIACXAZCBVDEE-BLDWDHEESA-N
Chemical Structure
2D Structure
2D structure of Ertugliflozin-d5
CAS: 1298086-22-2
CID: 52934406
Formula: C22H25ClO7
MW: 441.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.9
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass441.1602646
Monoisotopic Mass441.1602646
Topological Polar Surface Area109 Ų
Heavy Atom Count30
Formal Charge0
Complexity586
Isotope Atom Count5
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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