Bimosiamose disodiumProduct ingredient for Bimosiamose
- Name
- Bimosiamose disodium
- Drug Entry
- Bimosiamose
- Accession Number
- DBSALT002828
- Structure
Structure for Bimosiamose disodium (DBSALT002828)
- Synonyms
- Not Available
- External IDs
- TBC-1269 / TBC-1269Z / TBC1269Z
- UNII
- 7AK2FKB9AW
- CAS Number
- 187269-60-9
- Weight
- Average: 906.886
Monoisotopic: 906.30507415 - Chemical Formula
- C46H52Na2O16
- InChI Key
- ZGEPTUZKSXWWAB-PNGDFCJYSA-L
- InChI
- InChI=1S/C46H54O16.2Na/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52;;/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52);;/q;2*+1/p-2/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+;;/m1../s1
- IUPAC Name
- disodium 2-(5'-{6-[3'-(carboxymethyl)-6-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl]hexyl}-2'-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl)acetate
- SMILES
- [Na+].[Na+].OC[C@H]1O[C@H](OC2=CC=C(CCCCCCC3=CC=C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(=C3)C3=CC(CC([O-])=O)=CC=C3)C=C2C2=CC(CC([O-])=O)=CC=C2)[C@@H](O)[C@@H](O)[C@@H]1O
- External Links
- ChemSpider
- 9695606
- ChEMBL
- CHEMBL2146099
- Predicted Properties
Property Value Source Water Solubility 0.0129 mg/mL ALOGPS logP 3.3 ALOGPS logP 3.71 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 3.85 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 279.02 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 241.61 m3·mol-1 Chemaxon Polarizability 89.5 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon