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Chemical structure of Calcimycin hemimagnesium

GC60668

Calcimycin hemimagnesium

Also known as magnesium bis(5-(methylamino)-2-[[(2S,3R,5R,6S,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-carboxylate)

Calcimycin (A-23187) hemimagnesium is an antibiotic and a unique divalent cation ionophore (like calcium and magnesium)

ChemicalCAS72124-77-7MW1069.53FormulaC58H72MgN6O12
CAS number
72124-77-7
Molecular weight
1069.53
Formula
C58H72MgN6O12
InChIKey
XBWKBTZDBYFEMH-UIOMRPQBSA-L
Catalogue number
GC60668
Brand
GLPBIO
Computed properties PubChem CID 16219184 · TPSA 259 Ų · H-bond donors 4 · H-bond acceptors 16
TPSA
259 Ų
H-bond donors
4
H-bond acceptors
16
Rotatable bonds
16
Heavy atoms
77

SMILES C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)[O-])NC.C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)[O-])NC.[Mg+2]

Computed descriptors from PubChem (CID 16219184), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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