6-bromo-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: 106123
• Molecular Formular: C29H36BrN3O6
• Molecular Mass: 602.51664
• Monoisotopic Mass: 601.17874789
• SMILES: CNc1c(C(=O)O)c2c(oc(CC3OC4(CCC3C)OC(C(C)CC4C)C(C)C(=O)c3ccc[nH]3)n2)cc1Br
• Canonical SMILES: CNc1c(Br)cc2c(c1C(=O)O)nc(o2)CC1OC2(CCC1C)OC(C(CC2C)C)C(C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C29H36BrN3O6/c1-14-8-9-29(16(3)11-15(2)27(39-29)17(4)26(34)19-7-6-10-32-19)38-20(14)13-22-33-25-21(37-22)12-18(30)24(31-5)23(25)28(35)36/h6-7,10,12,14-17,20,27,31-32H,8-9,11,13H2,1-5H3,(H,35,36)
• InChIKey: LDXQFZZGVTWFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-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: 6-bromo-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
• Synonyms: 4-BROMO-CALCIUM IONOPHORE A23187 FREE ACID

Database IDs

• CAS Number: 76455-82-8
• PubChem SID: 162087658
• PubChem CID: 5047377

CALCULATED PROPERTIES

• Acid pKa: 0.6309237
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.3317478
• LogD (pH = 7.4): 2.6449296
• Log P: 5.6139774
• Molar Refractivity: 150.2948 cm^3
• Polarizability: 58.61695 Å^3
• Polar Surface Area: 126.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 96°C

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02199168

Free Acid

REFERENCES

• Debone, M., et al., Biochemistry , 20 : 685 (1981).