11,19,21-trihydroxy-22-{5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid

• ChemBase ID: 105273
• Molecular Formular: C41H72O9
• Molecular Mass: 709.00498
• Monoisotopic Mass: 708.51763388
• SMILES: CC(CCC(=O)O)CC(C)CC(C)C(=O)/C=C(\O)/C(C)CC(C)C/C=C/C(C)C(O)C(C)C(O)CC1CCC(C)(O1)C1CCC(C)(O1)C(C)O
• Canonical SMILES: CC(CC(/C(=C/C(=O)C(CC(CC(CCC(=O)O)C)C)C)/O)C)C/C=C/C(C(C(C(CC1CCC(O1)(C)C1CCC(O1)(C)C(O)C)O)C)O)C
• InChI: InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)
• InChIKey: PGHMRUGBZOYCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11,19,21-trihydroxy-22-{5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid
• IUPAC Traditional name: ionomycin
• Synonyms: IONOMYCIN

Database IDs

• CAS Number: 56092-81-0
• PubChem SID: 162092005
• PubChem CID: 6446270; 5353687
• CHEMBL: 501617
• Chemspider ID: 21470124
• Wikipedia Title: Ionomycin

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 4.797804
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 6.410153
• LogD (pH = 7.4): 4.617693
• Log P: 7.1905427
• Molar Refractivity: 200.4936 cm^3
• Polarizability: 78.755554 Å^3
• Polar Surface Area: 153.75 Å^2
• Rotatable Bonds: 22

PROPERTIES

Safety Information

• Storage Condition: -20°C, Protect from light
• RTECS: NO0600000

Product Information

• Purity: ≥90%

DETAILS

MP Biomedicals - 02159611

Free Acid Purity: 90+% Selective calcium ionophore.