pelargonidin 3-O-rutinoside
TL;DR: pelargonidin 3-O-rutinoside (CAS 56054-42-3) is a chemical compound with molecular formula C27H31O14+ and molecular weight 579.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Also Known As: Pelargonidin 3-O-rutinoside, Pelargonidin 3-rutinoside, (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol, 5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, (2R,3R,4R,5R,6S)-2-(((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-methyloxane-3,4,5-triol
| Molecular Formula | C27H31O14+ |
|---|---|
| Molecular Weight | 579.17 g/mol |
| LogP | -0.4718 |
| Topological Polar Surface Area | 220.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 6 |
| Exact Mass | 579.1714 |
| Heavy Atoms | 41 |
| Complexity | 843.0 |
Chemical Identifiers
| CAS Number | 56054-42-3 |
|---|---|
| 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=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O |
| InChIKey | IFYOHQQBIKDHFT-ASZXTAQUSA-O |
Product Overview
pelargonidin 3-O-rutinoside (CAS 56054-42-3), with molecular formula C27H31O14+ and molecular weight 579.17 g/mol. IUPAC: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.
Chemical Property Profile of pelargonidin 3-O-rutinoside
Property Insights of pelargonidin 3-O-rutinoside
The XLogP value of -0.4718 indicates that pelargonidin 3-O-rutinoside is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 220.0 Ų indicates high polarity, suggesting pelargonidin 3-O-rutinoside may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, pelargonidin 3-O-rutinoside has 9 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of pelargonidin 3-O-rutinoside?
The CAS number of pelargonidin 3-O-rutinoside is 56054-42-3.
What is the molecular formula of pelargonidin 3-O-rutinoside?
The molecular formula of pelargonidin 3-O-rutinoside is C27H31O14+.
What is the molecular weight of pelargonidin 3-O-rutinoside?
The molecular weight of pelargonidin 3-O-rutinoside is 579.17 g/mol.
Where can I buy pelargonidin 3-O-rutinoside?
You can request a quote for pelargonidin 3-O-rutinoside directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for pelargonidin 3-O-rutinoside?
Yes, KEHONG BIO provides custom synthesis services for pelargonidin 3-O-rutinoside and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.