Isobetanin
TL;DR: Isobetanin (CAS 15121-53-6) is a chemical compound with molecular formula C24H26N2O13 and molecular weight 550.1435 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate
Also Known As: Isobetanin, (2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate, (1E,2S)-1-{(2E)-2-[(2R)-2,6-Dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5-(beta-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indol-1-ium-2-carboxylate, C08551
Technical Specifications
| Molecular Formula | C24H26N2O13 |
| Molecular Weight | 550.1435 g/mol |
| XLogP | -0.9 |
| Topological Polar Surface Area (TPSA) | 249.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 6 |
| Exact Mass | 550.1435 Da |
| Heavy Atoms | 39 |
| Complexity | 1070.0 |
| SMILES | C\1[C@@H](NC(=C/C1=C/C=[N+]2[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 |
| InChIKey | DHHFDKNIEVKVKS-RYGANQNKSA-N |
Chemical Property Profile of Isobetanin
Property Insights of Isobetanin
The XLogP value of -0.9 indicates that Isobetanin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 249.0 Ų indicates high polarity, suggesting Isobetanin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Isobetanin has 8 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Isobetanin?
The CAS number of Isobetanin is 15121-53-6.
What is the molecular formula of Isobetanin?
The molecular formula of Isobetanin is C24H26N2O13.
What is the molecular weight of Isobetanin?
The molecular weight of Isobetanin is 550.1435 g/mol.
Where can I buy Isobetanin?
You can request a quote for Isobetanin directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isobetanin?
Yes, CoreyChem provides custom synthesis services for Isobetanin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.