Ertugliflozin
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Molecular Identity
Ertugliflozin
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID: 44814423
Ertugliflozin is a diarylmethane.
2D Structure
Properties
C22H25ClO7
Molecular Formula
436.90
Molecular Weight
g/mol
436.1289
Exact Mass
Da
1.7
XLogP
Drug-like (Lipinski: < 5)
109
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
7
H-Bond Acceptors
586
Complexity
SMILES
Canonical SMILES
SMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)ClIsomeric SMILES
SMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)ClSynonyms(20)
Ertugliflozin1210344-57-2PF-04971729PF04971729(1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triolertugliflozinaertugliflozine(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triolMK-8835PF-04971729-006C282481IPDTXSID40153120(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triolbeta-L-Idopyranose, 1,6-anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-5-C-(hydroxymethyl)-
Data from PubChem (NCBI)
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