Eritoran tetrasodiumProduct ingredient for Eritoran
- Name
- Eritoran tetrasodium
- Drug Entry
- Eritoran
Eritoran is a structural analogue of the lipid A portion of lipopolysaccharide (LPS). It is being developed by Eisai Research Institute of Boston for the treatment of severe sepsis.
- Accession Number
- DBSALT001799
- Structure
Structure for Eritoran tetrasodium (DBSALT001799)
- Synonyms
- Eritoran sodium / Eritoran tetrasodium salt
- UNII
- FUO195TC7O
- CAS Number
- 185954-98-7
- Weight
- Average: 1401.5835
Monoisotopic: 1400.770781456 - Chemical Formula
- C66H122N2Na4O19P2
- InChI Key
- FEMINZOAAWPBPP-RHMAUSBNSA-J
- InChI
- InChI=1S/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1
- IUPAC Name
- tetrasodium (2R,3R,4R,5S,6R)-4-(decyloxy)-5-hydroxy-6-({[(2R,3R,4R,5S,6R)-4-{[(3R)-3-methoxydecyl]oxy}-6-(methoxymethyl)-3-[(11Z)-octadec-11-enamido]-5-(phosphonatooxy)oxan-2-yl]oxy}methyl)-3-(3-oxotetradecanamido)oxan-2-yl phosphate
- SMILES
- [Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC
- External Links
- ChemSpider
- 4952793
- ChEBI
- 46692
- ChEMBL
- CHEMBL3301672
- Wikipedia
- Eritoran
- Predicted Properties
Property Value Source Water Solubility 0.00318 mg/mL ALOGPS logP 7.81 ALOGPS logP 15.5 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 0.55 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 304.95 Å2 Chemaxon Rotatable Bond Count 59 Chemaxon Refractivity 342.08 m3·mol-1 Chemaxon Polarizability 152.46 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon