sodium 6-[(3R,4S,5S,7S)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate

• ChemBase ID: 172241
• Molecular Formular: C34H53NaO8
• Molecular Mass: 612.76959
• Monoisotopic Mass: 612.36381294
• SMILES: c1(c(c(c(cc1)C)O)C(=O)[O-])CC[C@H]([C@@H]([C@@H](C(=O)[C@H]([C@@H]1[C@H](C[C@](O1)([C@@H]1O[C@H]([C@@](CC1)(O)CC)C)CC)C)CC)C)O)C.[Na+]
• Canonical SMILES: CC[C@H](C(=O)[C@H]([C@H]([C@@H](CCc1ccc(c(c1C(=O)[O-])O)C)C)O)C)[C@H]1O[C@](C[C@@H]1C)(CC)[C@H]1CC[C@]([C@@H](O1)C)(O)CC.[Na+]
• InChI: InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25-,26-,28+,31+,33-,34+;/m1./s1
• InChIKey: RDHDUYAKDYQPEW-FNNBRSHCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-[(3R,4S,5S,7S)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate
• IUPAC Traditional name: sodium 6-[(3R,4S,5S,7S)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate
• Synonyms: 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-Ethyl-5-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic Acid Sodium Salt; Avatec; Bovatec; MT 2007; NSC 243046; Ro 2-2985; Sodium Lasalocid; Sodium Lasalocid A; Lasalocid A Sodium Salt (Solution in acetonitrile 0.2mg/2ml)

Database IDs

• CAS Number: 25999-20-6
• PubChem SID: 164228151
• PubChem CID: 71749756

CALCULATED PROPERTIES

• Acid pKa: 2.6407442
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 4.8895116
• LogD (pH = 7.4): 4.160644
• Log P: 7.665259
• Molar Refractivity: 173.6394 cm^3
• Polarizability: 64.00167 Å^3
• Polar Surface Area: 136.35 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetonitrile; DMSO
• Apperance: Clear Colourless Solution

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - L177800

Coccidiostat (for poultry).

REFERENCES

• Shimoda, M., et al.: J. Food Sci., 59, 231 (1994)
• Robinson, B., et al.: Biochem. Med. Metab. Biol., 48, 122 (1994)
• Lesnefsky, E., et al.: J. Biol. Chem., 279, 47961 (1994)