Celesticetin
TL;DR: Celesticetin (CAS 29865-53-0) is a chemical compound with molecular formula C24H36N2O9S and molecular weight 528.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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, Celesticetin A, 4-22-00-00026 (Beilstein Handbook Reference), 2-[3,4,5-trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate, 2-({6,8-dideoxy-7-o-methyl-6-[(1-methylprolyl)amino]octopyranosyl}thio)ethyl 2-hydroxybenzoate
| Molecular Formula | C24H36N2O9S |
|---|---|
| Molecular Weight | 528.21 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 183.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Exact Mass | 528.2142 |
| Heavy Atoms | 36 |
| Complexity | 732.0 |
Chemical Identifiers
| CAS Number | 29865-53-0 |
|---|---|
| SMILES | CC(C(C1C(C(C(C(O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)C3CCCN3C)OC |
| InChIKey | VMSQKUCYEMOKMM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Celesticetin (CAS 29865-53-0), with molecular formula C24H36N2O9S and molecular weight 528.21 g/mol. IUPAC: 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
Property Insights of Celesticetin
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Celesticetin. The TPSA of 183.0 Ų indicates high polarity, suggesting Celesticetin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Celesticetin has 5 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Celesticetin?
The CAS number of Celesticetin is 29865-53-0.
What is the molecular formula of Celesticetin?
The molecular formula of Celesticetin is C24H36N2O9S.
What is the molecular weight of Celesticetin?
The molecular weight of Celesticetin is 528.21 g/mol.
Where can I buy Celesticetin?
You can request a quote for Celesticetin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Celesticetin?
Yes, KEHONG BIO provides custom synthesis services for Celesticetin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.