N-Demethyl-7-O-demethylcelesticetin
TL;DR: N-Demethyl-7-O-demethylcelesticetin (CAS 5346-69-0) is a chemical compound with molecular formula C22H32N2O9S and molecular weight 500.18 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-hydroxy-1-(pyrrolidine-2-carbonylamino)propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
Also Known As: N-Demethyl-7-O-demethylcelesticetin, 2-[3,4,5-trihydroxy-6-[2-hydroxy-1-(pyrrolidine-2-carbonylamino)propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate, 2-{[6,8-dideoxy-6-(prolylamino)octopyranosyl]thio}ethyl 2-hydroxybenzoate, 2-[(6,8-Dideoxy-6-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}octopyranosyl)thio]ethyl 2-hydroxybenzoate, D-erythro-
| Molecular Formula | C22H32N2O9S |
|---|---|
| Molecular Weight | 500.18 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 203.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 10 |
| Exact Mass | 500.18286 |
| Heavy Atoms | 34 |
| Complexity | 687.0 |
Chemical Identifiers
| CAS Number | 5346-69-0 |
|---|---|
| SMILES | CC(C(C1C(C(C(C(O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)C3CCCN3)O |
| InChIKey | GEJPGRHNEXXHBZ-UHFFFAOYSA-N |
Product Overview
N-Demethyl-7-O-demethylcelesticetin (CAS 5346-69-0), with molecular formula C22H32N2O9S and molecular weight 500.18 g/mol. IUPAC: 2-[3,4,5-trihydroxy-6-[2-hydroxy-1-(pyrrolidine-2-carbonylamino)propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate.
Chemical Property Profile of N-Demethyl-7-O-demethylcelesticetin
Property Insights of N-Demethyl-7-O-demethylcelesticetin
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-Demethyl-7-O-demethylcelesticetin. The TPSA of 203.0 Ų indicates high polarity, suggesting N-Demethyl-7-O-demethylcelesticetin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, N-Demethyl-7-O-demethylcelesticetin has 7 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 N-Demethyl-7-O-demethylcelesticetin?
The CAS number of N-Demethyl-7-O-demethylcelesticetin is 5346-69-0.
What is the molecular formula of N-Demethyl-7-O-demethylcelesticetin?
The molecular formula of N-Demethyl-7-O-demethylcelesticetin is C22H32N2O9S.
What is the molecular weight of N-Demethyl-7-O-demethylcelesticetin?
The molecular weight of N-Demethyl-7-O-demethylcelesticetin is 500.18 g/mol.
Where can I buy N-Demethyl-7-O-demethylcelesticetin?
You can request a quote for N-Demethyl-7-O-demethylcelesticetin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-Demethyl-7-O-demethylcelesticetin?
Yes, KEHONG BIO provides custom synthesis services for N-Demethyl-7-O-demethylcelesticetin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.