Henagliflozin
(1R,2S,3S,4R,5R)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Molecular Identity
Henagliflozin
(1R,2S,3S,4R,5R)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID: 56832738
2D Structure
Properties
C22H24ClFO7
Molecular Formula
454.90
Molecular Weight
g/mol
454.1195
Exact Mass
Da
1.8
XLogP
Drug-like (Lipinski: < 5)
109
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
8
H-Bond Acceptors
629
Complexity
SMILES
Canonical SMILES
SMILES: CCOC1=C(C=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)Cl)FIsomeric SMILES
SMILES: CCOC1=C(C=C(C=C1)CC2=C(C=CC(=C2)[C@]34[C@@H]([C@H]([C@@H]([C@](O3)(CO4)CO)O)O)O)Cl)FSynonyms(20)
Henagliflozin1623804-44-3SHR3824SHR-382421P2M98388(1R,2S,3S,4R,5R)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol(1R,2S,3S,4R,5R)-5-(4-chloro-3-((4-ethoxy-3-fluorophenyl)methyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triolRefChem:145559(1R,2S,3S,4R,5R)-5-(4-chloro-3-(4-ethoxy-3-fluorobenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol1358579-22-2UNII-21P2M98388starbld0041053HENAGLIFLOZIN [WHO-DD]orb1697009CHEMBL4297431
Data from PubChem (NCBI)
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