Celesticetin salicylate
TL;DR: Celesticetin salicylate (CAS 5333-75-5) is a chemical compound with molecular formula C31H42N2O12S and molecular weight 666.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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 | 666.25 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 |
| 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 666.25 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.
Chemical Property Profile of Celesticetin salicylate
Property Insights of Celesticetin salicylate
The XLogP value of 0.7941 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Celesticetin salicylate. The TPSA of 241.0 Ų indicates high polarity, suggesting Celesticetin salicylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Celesticetin salicylate has 7 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Celesticetin salicylate?
The CAS number of Celesticetin salicylate is 5333-75-5.
What is the molecular formula of Celesticetin salicylate?
The molecular formula of Celesticetin salicylate is C31H42N2O12S.
What is the molecular weight of Celesticetin salicylate?
The molecular weight of Celesticetin salicylate is 666.25 g/mol.
Where can I buy Celesticetin salicylate?
You can request a quote for Celesticetin salicylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Celesticetin salicylate?
Yes, KEHONG BIO provides custom synthesis services for Celesticetin salicylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.