Rutin-N-mustard
TL;DR: Rutin-N-mustard (CAS 85625-48-5) is a chemical compound with molecular formula C32H39Cl2NO16 and molecular weight 763.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[bis(2-chloroethyl)aminomethyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Also Known As: Rutin-N-mustard, 4H-1-Benzopyran-4-one, 6(or 8)-((bis(2-chloroethyl)amino)methyl)-3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, 6-{[Bis(2-chloroethyl)amino]methyl}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, RefChem:180380
| Molecular Formula | C32H39Cl2NO16 |
|---|---|
| Molecular Weight | 763.16 g/mol |
| LogP | -0.4075 |
| Topological Polar Surface Area | 272.67 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 12 |
| Exact Mass | 763.1646 |
| Heavy Atoms | 51 |
| Complexity | 1737.8732 |
Chemical Identifiers
| CAS Number | 85625-48-5 |
|---|---|
| SMILES | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)CN(CCCl)CCCl)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O |
Product Overview
Rutin-N-mustard (CAS 85625-48-5), with molecular formula C32H39Cl2NO16 and molecular weight 763.16 g/mol. IUPAC: 6-[bis(2-chloroethyl)aminomethyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.
Chemical Property Profile of Rutin-N-mustard
Property Insights of Rutin-N-mustard
The XLogP value of -0.4075 indicates that Rutin-N-mustard is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 272.67 Ų indicates high polarity, suggesting Rutin-N-mustard may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Rutin-N-mustard has 10 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Rutin-N-mustard?
The CAS number of Rutin-N-mustard is 85625-48-5.
What is the molecular formula of Rutin-N-mustard?
The molecular formula of Rutin-N-mustard is C32H39Cl2NO16.
What is the molecular weight of Rutin-N-mustard?
The molecular weight of Rutin-N-mustard is 763.16 g/mol.
Where can I buy Rutin-N-mustard?
You can request a quote for Rutin-N-mustard directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Rutin-N-mustard?
Yes, KEHONG BIO provides custom synthesis services for Rutin-N-mustard and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.