Celesticetin salicylate
2-hydroxybenzoic acid;2-[3,4,5-trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
Also Known As: Celesticetin salicylate|CELESTICETIN, SALICYLATE|2-Hydroxybenzoic acid--2-[(6,8-dideoxy-6-{[hydroxy(1-methylpyrrolidin-2-yl)methylidene]amino}-7-O-methyloctopyranosyl)thio]ethyl 2-hydroxybenzoate (1/1)|2-hydroxybenzoic acid; 2-[3,4,5-trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
| Molecular Formula | C31H42N2O12S |
|---|---|
| Molecular Weight | 666.24585 g/mol |
| LogP | 0.7941 |
| Topological Polar Surface Area | 241.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 12 |
| Exact Mass | 666.24585 |
| Monoisotopic Mass | 666.24585 |
| Heavy Atoms | 46 |
| Complexity | 865.0 |
Chemical Identifiers
| CAS Number | 5333-75-5 |
|---|---|
| SMILES | CC(C(C1C(C(C(C(O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)C3CCCN3C)OC.C1=CC=C(C(=C1)C(=O)O)O |
| InChIKey | AWDLUSYVMFSMPH-UHFFFAOYSA-N |
Product Overview
Celesticetin salicylate (CAS 5333-75-5), with molecular formula C31H42N2O12S and molecular weight 666.24585 g/mol. IUPAC: 2-hydroxybenzoic acid;2-[3,4,5-trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate.