Janagliflozin
(2S,3R,4R,5S,6R)-2-[3-[[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Identity
Janagliflozin
(2S,3R,4R,5S,6R)-2-[3-[[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 91820686
2D Structure
Properties
C25H29ClO6
Molecular Formula
460.90
Molecular Weight
g/mol
460.1653
Exact Mass
Da
3.4
XLogP
Drug-like (Lipinski: < 5)
99.4
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
6
H-Bond Acceptors
618
Complexity
SMILES
Canonical SMILES
SMILES: C1C2C1CC(C2)OC3=CC=C(C=C3)CC4=C(C=CC(=C4)C5C(C(C(C(O5)CO)O)O)O)ClIsomeric SMILES
SMILES: C1[C@H]2[C@@H]1CC(C2)OC3=CC=C(C=C3)CC4=C(C=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)ClSynonyms(20)
JanagliflozinWK4RT85HCAXZP-56951800115-22-3UNII-WK4RT85HCAD-Glucitol, 1,5-anhydro-1-C-(3-((4-((1alpha,3alpha,5alpha)-bicyclo(3.1.0)hex-3-yloxy)phenyl)methyl)-4-chlorophenyl)-, (1S)-GanagliflozinHuiyoujingD-Glucitol, 1,5-anhydro-1-C-[3-[[4-[(1alpha,3alpha,5alpha)-bicyclo[3.1.0]hex-3-yloxy]phenyl]methyl]-4-chlorophenyl]-, (1S)-Janagliflozin impurity 6Ganagliflozin [WHO-DD]orb3174263CHEMBL4107297CHEMBL4112259SCHEMBL16871765
Data from PubChem (NCBI)
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