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Ertugliflozin Impurity 7

CAT: 1299-RM-E900007-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E900007-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1500090-85-6
Synonyms
(2S,3S,4S,5R,6R) -6- (((1S,2S,3S,4R,5S) -5- (4-chloro-3- (4-ethoxybenzyl) phenyl) -2,4-dihydroxy-1- (hydroxymethyl) -6,8-dioxabicyclo[3.2.1]octan-3-yl) oxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Molecular Formula
C28H33ClO13
Molecular Weight
613.01
Target Alternative Name
Ertugliflozin
Product Name Synonym
(2S,3S,4S,5R,6R) -6- (((1S,2S,3S,4R,5S) -5- (4-chloro-3- (4-ethoxybenzyl) phenyl) -2,4-dihydroxy-1- (hydroxymethyl) -6,8-dioxabicyclo[3.2.1]octan-3-yl) oxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Chemical Information

Ertugliflozin metabolite M5c
CAS Number1500090-85-6
PubChem CID118752988
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,4-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC28H33ClO13
Molecular Weight613.0
XLogP0.4
Topological Polar Surface Area205
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity935
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)Cl
InChI
InChI=1S/C28H33ClO13/c1-2-38-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)29)28-24(35)22(23(34)27(11-30,42-28)12-39-28)41-26-20(33)18(31)19(32)21(40-26)25(36)37/h3-8,10,18-24,26,30-35H,2,9,11-12H2,1H3,(H,36,37)/t18-,19-,20+,21-,22-,23-,24+,26-,27-,28-/m0/s1
InChIKey
NCWJAFYOAQFTQX-GCGVPRHFSA-N
Chemical Structure
2D Structure
2D structure of Ertugliflozin metabolite M5c
CAS: 1500090-85-6
CID: 118752988
Formula: C28H33ClO13
MW: 613.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight613.0
XLogP30.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass612.1609688
Monoisotopic Mass612.1609688
Topological Polar Surface Area205 Ų
Heavy Atom Count42
Formal Charge0
Complexity935
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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