14-(9,11-dihydroxy-12-{5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl}-4,8,10-trimethyldodec-6-en-2-yl)-7,9,11-trimethyl-1,3-dioxa-2-calcacyclotetradec-13-ene-4,12-dione

• ChemBase ID: 104193
• Molecular Formular: C41H70CaO9
• Molecular Mass: 747.0671
• Monoisotopic Mass: 746.4645748
• SMILES: CC1CCC(=O)O[Ca]O/C(=C\C(=O)C(C)CC(C)C1)/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/1=C/C(=O)C(C)CC(C)CC(CCC(=O)O[Ca]O1)C)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.Ca/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);/q;+2/p-2
• InChIKey: WKRWUYKLUMMAKG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(9,11-dihydroxy-12-{5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl}-4,8,10-trimethyldodec-6-en-2-yl)-7,9,11-trimethyl-1,3-dioxa-2-calcacyclotetradec-13-ene-4,12-dione
• IUPAC Traditional name: 14-(9,11-dihydroxy-12-{5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl}-4,8,10-trimethyldodec-6-en-2-yl)-7,9,11-trimethyl-1,3-dioxa-2-calcacyclotetradec-13-ene-4,12-dione
• Synonyms: IONOMYCIN

Database IDs

• CAS Number: 56092-82-1
• PubChem SID: 162091889
• PubChem CID: 71299705

CALCULATED PROPERTIES

• Acid pKa: 14.007372
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 5.6708
• LogD (pH = 7.4): 5.6707997
• Log P: 5.6708
• Molar Refractivity: 198.3516 cm^3
• Polarizability: 80.97051 Å^3
• Polar Surface Area: 131.75 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 205-206°C

Safety Information

• Storage Condition: 2-8°C, Protect from light
• RTECS: NO0650000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 02155070

Calcium Salt From Streptomyces conglobatus A polyether ionic antibiotic that exhibits an affinity for Ca2+.

REFERENCES

• Toeplitz, B.K., et al., J. Am. Chem. Soc., 101: 3344 (1979). U.S. Patent No. 3,873,693.