CHEMBL182980
(2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
Molecular Identity
CHEMBL182980
(2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
PubChem CID: 449205
2D Structure
Properties
C28H31NO4S
Molecular Formula
477.60
Molecular Weight
g/mol
477.1974
Exact Mass
Da
5.9
XLogP
Above Lipinski threshold
87.5
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
626
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(9)
CHEMBL182980(2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL1xp1BDBM50157166AIHQ27457283(2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-(2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6- OL(2S,3R)-2-{4-[2-((R)-3,4-Dimethyl-pyrrolidin-1-yl)-ethoxy]-phenyl}-3-(4-hydroxy-phenyl)-2,3-dihydro-benzo[1,4]oxathiin-6-ol
Data from PubChem (NCBI)
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