sodium 2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-5-methyloxan-2-yl)butanoate

• ChemBase ID: 103523
• Molecular Formular: C42H69NaO11
• Molecular Mass: 772.98043
• Monoisotopic Mass: 772.47375731
• SMILES: [Na+].CCC(C1CCC(C)C(O1)C(C)C(O)C(C)C(=O)C(CC)C1OC2(OC3(CCC(C)(O3)C3CCC(O)(CC)C(C)O3)C(O)C=C2)C(C)CC1C)C(=O)[O-]
• Canonical SMILES: CCC(C1OC2(C=CC(C3(O2)CCC(O3)(C)C2CCC(C(O2)C)(O)CC)O)C(CC1C)C)C(=O)C(C(C(C1OC(CCC1C)C(C(=O)[O-])CC)C)O)C.[Na+]
• InChI: InChI=1S/C42H70O11.Na/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33;/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47);/q;+1/p-1
• InChIKey: YPZYGIQXBGHDBH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-5-methyloxan-2-yl)butanoate
• IUPAC Traditional name: potassium 2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-5-methyloxan-2-yl)butanoate
• Synonyms: Coxistal; SALINOMYCIN SODIUM SALT

Database IDs

• CAS Number: 55721-31-8
• EC Number: 258-290-1
• PubChem SID: 162090702
• PubChem CID: 23686751

CALCULATED PROPERTIES

• Acid pKa: 4.4524813
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 6.428476
• LogD (pH = 7.4): 4.664844
• Log P: 7.5118465
• Molar Refractivity: 210.9034 cm^3
• Polarizability: 80.05069 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112.5-113.5°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: VO8620000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• Risk Statements: R:20/21/22-36/37/38
• Safety Statements: S:20-26-46-36/37/39

DETAILS

MP Biomedicals - 02152043

Sodium Salt
From Streptomyces albus LD50 in mice: 18 mg/kg IP; 50 mg/kg orally

REFERENCES

• Miyazaki, et al., J. Antibiot., 27: 814, (1974)
• K.J. Laidler, Ed. (Pergamon, Oxford,) 287-304, (1982).