Phytolaccanin hydrochloride
TL;DR: Phytolaccanin hydrochloride (CAS 73464-91-2) is a chemical compound with molecular formula C24H27ClN2O13 and molecular weight 586.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid;hydrochloride
Also Known As: Betanin hydrochloride, Betanine hydrochloride, Phytolaccanin hydrochloride, 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, monohydrochloride, (S-(R*,R*))-, (2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid hydrochloride
| Molecular Formula | C24H27ClN2O13 |
|---|---|
| Molecular Weight | 586.12 g/mol |
| LogP | -1.369 |
| Topological Polar Surface Area | 247.11 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Exact Mass | 586.1202 |
| Heavy Atoms | 40 |
| Complexity | 1263.4025 |
Chemical Identifiers
| CAS Number | 73464-91-2 |
|---|---|
| SMILES | C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O.Cl |
Product Overview
Phytolaccanin hydrochloride (CAS 73464-91-2), with molecular formula C24H27ClN2O13 and molecular weight 586.12 g/mol. IUPAC: (2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid;hydrochloride.
Chemical Property Profile of Phytolaccanin hydrochloride
Property Insights of Phytolaccanin hydrochloride
The XLogP value of -1.369 indicates that Phytolaccanin hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 247.11 Ų indicates high polarity, suggesting Phytolaccanin hydrochloride may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Phytolaccanin hydrochloride has 8 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Phytolaccanin hydrochloride?
The CAS number of Phytolaccanin hydrochloride is 73464-91-2.
What is the molecular formula of Phytolaccanin hydrochloride?
The molecular formula of Phytolaccanin hydrochloride is C24H27ClN2O13.
What is the molecular weight of Phytolaccanin hydrochloride?
The molecular weight of Phytolaccanin hydrochloride is 586.12 g/mol.
Where can I buy Phytolaccanin hydrochloride?
You can request a quote for Phytolaccanin hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phytolaccanin hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Phytolaccanin hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.