2-[2,4-Dihydroxy-6-[1-[7-hydroxy-2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid

Base Information

• Chemical Name: 2-[2,4-Dihydroxy-6-[1-[7-hydroxy-2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid
• CAS No.: 113378-31-7
• Molecular Formula: C₄₅H₇₆O₁₆
• Molecular Weight: 873.089
• DSSTox Substance ID: DTXSID50869568
• Metabolomics Workbench ID: 152707
• NCI Thesaurus Code: C76009
• Mol file: 113378-31-7.mol

Synonyms:semduramicin

Chemical Property of 2-[2,4-Dihydroxy-6-[1-[7-hydroxy-2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 921.3°Cat760mmHg
• PKA: 4.38±0.10(Predicted)
• Flash Point: 262.8°C
• PSA: 210.52000
• Density: 1.27g/cm³
• LogP: 4.03790
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 11
• Exact Mass: 872.51333633
• Heavy Atom Count: 61
• Complexity: 1540

Purity/Quality:

98%Min ^*data from raw suppliers

SEMDURAMICIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)O)OC)C)O)C)C)OC7CCC(C(O7)C)OC)(C)O)C
• Uses: Semduramicin is a polyether ionophore used in animal feed for the prevention of coccidiosis.