sergliflozin   Click here for help

GtoPdb Ligand ID: 4587

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 123.91
Molecular weight 448.17
XLogP 2.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(cc2)OC)C(C(C1O)O)O
Isomeric SMILES CCOC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)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
InChI Key QLXKHBNJTPICNF-QMCAAQAGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-[(4-methoxyphenyl)methyl]phenoxy}oxan-2-yl]methyl carbonate
International Nonproprietary Names Click here for help
INN number INN
8790 sergliflozin etabonate
Database Links Click here for help
CAS Registry No. 408504-26-7 (source: Scifinder)
ChEMBL Ligand CHEMBL450044
GtoPdb PubChem SID 178101308
PubChem CID 9824918
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UniChem Compound Search for chemical match using the InChIKey QLXKHBNJTPICNF-QMCAAQAGSA-N
UniChem Connectivity Search for chemical match using the InChIKey QLXKHBNJTPICNF-QMCAAQAGSA-N
Wikipedia Sergliflozin etabonate