Mesaconitine
TL;DR: Mesaconitine (CAS 2752-64-9) is a chemical compound with molecular formula C33H45NO11 and molecular weight 631.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,5R,6S,8R,10R,17S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Also Known As: Mesaconitine, Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-, Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1.alpha.,3.alpha.,6.alpha.,14.alpha.,15.alpha.,16.beta.)-
| Molecular Formula | C33H45NO11 |
|---|---|
| Molecular Weight | 631.30 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 153.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Exact Mass | 631.29926 |
| Heavy Atoms | 45 |
| Complexity | 1200.0 |
Chemical Identifiers
| CAS Number | 2752-64-9 |
|---|---|
| SMILES | CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)([C@H](C1O)OC)O)C56[C@@H]7C(C2[C@H]5N(CC7(C(CC6OC)O)COC)C)OC |
| InChIKey | XUHJBXVYNBQQBD-BLQFUFGUSA-N |
Product Overview
Mesaconitine (CAS 2752-64-9), with molecular formula C33H45NO11 and molecular weight 631.30 g/mol. IUPAC: [(2R,3R,5R,6S,8R,10R,17S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.
Chemical Property Profile of Mesaconitine
Property Insights of Mesaconitine
The XLogP value of -0.1 indicates that Mesaconitine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 153.0 Ų indicates high polarity, suggesting Mesaconitine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Mesaconitine has 3 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 Mesaconitine?
The CAS number of Mesaconitine is 2752-64-9.
What is the molecular formula of Mesaconitine?
The molecular formula of Mesaconitine is C33H45NO11.
What is the molecular weight of Mesaconitine?
The molecular weight of Mesaconitine is 631.30 g/mol.
Where can I buy Mesaconitine?
You can request a quote for Mesaconitine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Mesaconitine?
Yes, KEHONG BIO provides custom synthesis services for Mesaconitine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.