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Ertugliflozin Impurity 4

CAT: 1299-RM-E900004-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E900004-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1528739-05-0
Synonyms
(3S,4S,5R,6S) -6- (4-chloro-3- (4-ethoxybenzyl) phenyl) -2- (((3S,4S,5R,6S) -6- (4-chloro-3- (4-ethoxybenzyl) phenyl) -3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl) (hydroxy) methyl) -3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-carbaldehyde
Molecular Formula
C44H50Cl2O14
Molecular Weight
873.77
Target Alternative Name
Ertugliflozin
Product Name Synonym
(3S,4S,5R,6S) -6- (4-chloro-3- (4-ethoxybenzyl) phenyl) -2- (((3S,4S,5R,6S) -6- (4-chloro-3- (4-ethoxybenzyl) phenyl) -3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl) (hydroxy) methyl) -3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-carbaldehyde

Chemical Information

L-threo-L-ido-undeodialdo-1,5:11,7-dipyranoside,1,11-Dimethyl 1,11-bis-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7-C-formyl-,(5E,6E,7E,11S)
CAS Number1528739-05-0
PubChem CID165429068
IUPAC Name(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-6-methoxyoxan-2-yl]-hydroxymethyl]-3,4,5-trihydroxy-6-methoxyoxane-2-carbaldehyde
Molecular FormulaC44H50Cl2O14
Molecular Weight873.8
XLogP3.5
Topological Polar Surface Area214
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Heavy Atom Count60
Formal Charge0
Complexity1350
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H](C(O3)C(C4([C@H]([C@@H]([C@H]([C@@](O4)(C5=CC(=C(C=C5)Cl)CC6=CC=C(C=C6)OCC)OC)O)O)O)C=O)O)O)O)O)OC)Cl
InChI
InChI=1S/C44H50Cl2O14/c1-5-57-30-13-7-24(8-14-30)19-26-21-28(11-17-32(26)45)43(55-3)39(52)35(49)34(48)37(59-43)41(54)42(23-47)38(51)36(50)40(53)44(56-4,60-42)29-12-18-33(46)27(22-29)20-25-9-15-31(16-10-25)58-6-2/h7-18,21-23,34-41,48-54H,5-6,19-20H2,1-4H3/t34-,35-,36-,37?,38-,39+,40+,41?,42?,43-,44-/m0/s1
InChIKey
IZXODWWEKGYWBW-CYFXULJASA-N
Chemical Structure
2D Structure
2D structure of L-threo-L-ido-undeodialdo-1,5:11,7-dipyranoside,1,11-Dimethyl 1,11-bis-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7-C-formyl-,(5E,6E,7E,11S)
CAS: 1528739-05-0
CID: 165429068
Formula: C44H50Cl2O14
MW: 873.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight873.8
XLogP33.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Exact Mass872.2577617
Monoisotopic Mass872.2577617
Topological Polar Surface Area214 Ų
Heavy Atom Count60
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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