calcium magnesium(2+) ion 5-(methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid

• ChemBase ID: 130843
• Molecular Formular: C29H37CaMgN3O6++++
• Molecular Mass: 588.00358
• Monoisotopic Mass: 587.2158686
• SMILES: CC1CCC2(C(CC(C(O2)C(C)C(=O)c2ccc[nH]2)C)C)OC1Cc1nc2c(o1)ccc(c2C(=O)O)NC.[Mg+2].[Ca+2]
• Canonical SMILES: CNc1ccc2c(c1C(=O)O)nc(o2)CC1OC2(CCC1C)OC(C(CC2C)C)C(C(=O)c1ccc[nH]1)C.[Mg+2].[Ca+2]
• InChI: InChI=1S/C29H37N3O6.Ca.Mg/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35;;/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35);;/q;2*+2
• InChIKey: HKVXGTQLKZNXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium magnesium(2+) ion 5-(methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid
• IUPAC Traditional name: calcium magnesium(2+) ion calcimycin
• Synonyms: Calcimycin; Calcium Ionophore mixed calcium magnesium salt; Calcium Ionophore A23187 mixed calcium magnesium salt; 钙离子载体 A23187 混合钙镁盐

Database IDs

• MDL Number: MFCD00213962
• PubChem SID: 24892691; 24892759; 162225121
• PubChem CID: 16219126

CALCULATED PROPERTIES

• Acid pKa: -0.7834525
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.7492297
• LogD (pH = 7.4): 1.8907063
• Log P: 4.366499
• Molar Refractivity: 142.672 cm^3
• Polarizability: 55.82371 Å^3
• Polar Surface Area: 126.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - C4403

Application
Ionophore highly selective for Ca2+. Potentiates responses to NMDA but not to quisqualate. In cell culture, stimulates nitric oxide production by calmodulin-dependent constitutive nitric oxide synthase.
Other Notes
Ca and Mg contents may vary; actual content given on label.

Sigma Aldrich - C5149

Application
Ionophore highly selective for Ca2+. Potentiates responses to NMDA but not to quisqualate. In cell culture, stimulates nitric oxide production by calmodulin-dependent constitutive nitric oxide synthase.