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Ertugliflozin Impurity 37

CAT: 1299-RM-E900037-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E900037-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1528636-33-0
Synonyms
(2S,3R,4S,5R,6S) -6- (4-chloro-3- (4-ethoxybenzyl) phenyl) -6-methoxy-3,4,5-tris ((trimethylsilyl) oxy) tetrahydro-2H-pyran-2-carbaldehyde
Molecular Formula
C31H49ClO7Si3
Molecular Weight
653.43
Target Alternative Name
Ertugliflozin
Product Name Synonym
(2S,3R,4S,5R,6S) -6- (4-chloro-3- (4-ethoxybenzyl) phenyl) -6-methoxy-3,4,5-tris ((trimethylsilyl) oxy) tetrahydro-2H-pyran-2-carbaldehyde

Chemical Information

(2S,3R,4S,5R,6S)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-methoxy-3,4,5-tris((trimethylsilyl)oxy)tetrahydro-2H-pyran-2-carbaldehyde
CAS Number1528636-33-0
PubChem CID138970576
IUPAC Name(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carbaldehyde
Molecular FormulaC31H49ClO7Si3
Molecular Weight653.4
Topological Polar Surface Area72.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count42
Formal Charge0
Complexity853
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)C=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC)Cl
InChI
InChI=1S/C31H49ClO7Si3/c1-12-35-25-16-13-22(14-17-25)19-23-20-24(15-18-26(23)32)31(34-2)30(39-42(9,10)11)29(38-41(6,7)8)28(27(21-33)36-31)37-40(3,4)5/h13-18,20-21,27-30H,12,19H2,1-11H3/t27-,28-,29+,30-,31+/m1/s1
InChIKey
QBILWNKWQMXHNG-SAEUYMBFSA-N
Chemical Structure
2D Structure
2D structure of (2S,3R,4S,5R,6S)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-methoxy-3,4,5-tris((trimethylsilyl)oxy)tetrahydro-2H-pyran-2-carbaldehyde
CAS: 1528636-33-0
CID: 138970576
Formula: C31H49ClO7Si3
MW: 653.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight653.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass652.2474612
Monoisotopic Mass652.2474612
Topological Polar Surface Area72.5 Ų
Heavy Atom Count42
Formal Charge0
Complexity853
Isotope Atom Count0
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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