sodium 4-[2-(5-ethyl-5-{5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl}oxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate

• ChemBase ID: 105443
• Molecular Formular: C36H61NaO11
• Molecular Mass: 692.85271
• Monoisotopic Mass: 692.41115705
• SMILES: [Na+].CCC1(CCC(O1)C1(C)CCC2(CC(O)C(C)C(O2)C(C)C(OC)C(C)C(=O)[O-])O1)C1OC(CC1C)C1OC(O)(CO)C(C)CC1C
• Canonical SMILES: COC(C(C1OC2(CCC(O2)(C)C2CCC(O2)(CC)C2OC(CC2C)C2OC(O)(CO)C(CC2C)C)CC(C1C)O)C)C(C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C36H62O11.Na/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40;/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40);/q;+1/p-1
• InChIKey: XOIQMTLWECTKJL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[2-(5-ethyl-5-{5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl}oxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate
• IUPAC Traditional name: potassium 4-[2-(5-ethyl-5-{5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl}oxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate
• Synonyms: MONENSIN SODIUM SALT

Database IDs

• CAS Number: 22373-78-0
• EC Number: 244-941-7
• PubChem SID: 162092587
• PubChem CID: 16760571

CALCULATED PROPERTIES

• Acid pKa: 4.23616
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 3.5317411
• LogD (pH = 7.4): 1.8076522
• Log P: 4.816267
• Molar Refractivity: 183.2169 cm^3
• Polarizability: 69.90572 Å^3
• Polar Surface Area: 156.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: JH2830000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:25
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02190241

Sodium Salt
Antibiotic that functions as an ionophore by forming stable complexes with monovalent cations.

REFERENCES

• Gertenbach, P.G. and Popov, A.I., J. Am. Chem. Soc. , 97 : 4738 (1975).