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Sergliflozin etabonate

CAT: 0127-BUP03167-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03167-01Size:1 mg
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CAS Number
408504-26-7
Synonyms
GW-869682, GW-869682X, KGT-1251, KGT1251, GW869682X, GW869682
Purity
=95%
Smiles
O(C1=C(CC2=CC=C(OC)C=C2)C=CC=C1)[C@@H]3O[C@H](COC(OCC)=O)[C@@H](O)[C@H](O)[C@H]3O

Chemical Information

Sergliflozin Etabonate

Sergliflozin etabonate is a glycoside.

CAS Number408504-26-7
PubChem CID9824918
IUPAC Nameethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
Molecular FormulaC23H28O9
Molecular Weight448.5
XLogP2.4
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count32
Formal Charge0
Complexity566
SMILES
CCOC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2CC3=CC=C(C=C3)OC)O)O)O
InChI
InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1
InChIKey
QLXKHBNJTPICNF-QMCAAQAGSA-N
Chemical Structure
2D Structure
2D structure of Sergliflozin Etabonate
CAS: 408504-26-7
CID: 9824918
Formula: C23H28O9
MW: 448.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.5
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass448.17333247
Monoisotopic Mass448.17333247
Topological Polar Surface Area124 Ų
Heavy Atom Count32
Formal Charge0
Complexity566
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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