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Chemical structure of HBED-CC-tris(tert-butyl ester)

GC75505

HBED-CC-tris(tert-butyl ester)

Also known as 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoic acid

HBED-CC-tris(tert-butyl ester), a HBED-CC derivative, is a bifunctional chelating agent

ChemicalCAS2097123-80-1MW700.86FormulaC38H56N2O10
CAS number
2097123-80-1
Molecular weight
700.86
Formula
C38H56N2O10
Solubility
DMSO： ≥ 100 mg/mL (142·68 mM)
InChIKey
KCCXFMOZWADTNM-UHFFFAOYSA-N
Catalogue number
GC75505
Brand
GLPBIO
Computed properties PubChem CID 135034817 · XLogP 2.9 · TPSA 163 Ų · H-bond donors 3
XLogP
2.9
TPSA
163 Ų
H-bond donors
3
H-bond acceptors
12
Rotatable bonds
23
Heavy atoms
50

SMILES CC(C)(C)OC(=O)CCC1=CC(=C(C=C1)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)O)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C

Computed descriptors from PubChem (CID 135034817), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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