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Chemical structure of Ethynylestradiol-3-o-glucuronide

GC18461

Ethynylestradiol-3-o-glucuronide

Also listed as Ethynyl Estradiol 3-β-D-Glucuronide

Ethynyl estradiol 3-β-D-glucuronide is a metabolite of ethynyl estradiol that can be detected in urine

ChemicalCAS60134-76-1MW472.5FormulaC26H32O8
CAS number
60134-76-1
Molecular weight
472.5
Formula
C26H32O8
Solubility
Soluble in DMSO
InChIKey
DYBBEZHAELJFKW-IWTIIAAJSA-N
Catalogue number
GC18461
Brand
GLPBIO
Computed properties PubChem CID 9982244 · XLogP 2.1 · TPSA 137 Ų · H-bond donors 5
XLogP
2.1
TPSA
137 Ų
H-bond donors
5
H-bond acceptors
8
Rotatable bonds
4
Heavy atoms
34

SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

Computed descriptors from PubChem (CID 9982244), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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