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Chemical structure of 4-bromo A23187

GC42346

4-bromo A23187

Also known as 6-bromo-5-(methylamino)-2-[[(2S,3R,5R,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid

4-bromo A23187 is a halogenated analog of the highly selective calcium ionophore A23187

ChemicalCAS76455-48-6MW602.5FormulaC29H36BrN3O6
CAS number
76455-48-6
Molecular weight
602.5
Formula
C29H36BrN3O6
Solubility
1mg/mL in DMSO, 10mg/mL in DMF
InChIKey
LDXQFZZGVTWFCF-DWUXPROESA-N
Catalogue number
GC42346
Brand
GLPBIO
Computed properties PubChem CID 115325 · XLogP 6.6 · TPSA 127 Ų · H-bond donors 3
XLogP
6.6
TPSA
127 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
7
Heavy atoms
39

SMILES C[C@@H]1CCC2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(C(=C(C=C5O4)Br)NC)C(=O)O

Computed descriptors from PubChem (CID 115325), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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