Pseudaconitine
TL;DR: Pseudaconitine (CAS 127-29-7) is a chemical compound with molecular formula C36H51NO12 and molecular weight 689.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
Also Known As: Pseudaconitine, Pseudoaconitine, Acraconitine, Nepaline, Veratroylaconine
| Molecular Formula | C36H51NO12 |
|---|---|
| Molecular Weight | 689.34 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 152.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 13 |
| Exact Mass | 689.3411 |
| Heavy Atoms | 49 |
| Complexity | 1290.0 |
Chemical Identifiers
| CAS Number | 127-29-7 |
|---|---|
| SMILES | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC |
| InChIKey | YVPYMQHYESYLIR-CERQHTHQSA-N |
Product Overview
Pseudaconitine (CAS 127-29-7), with molecular formula C36H51NO12 and molecular weight 689.34 g/mol. IUPAC: [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate.
Chemical Property Profile of Pseudaconitine
Property Insights of Pseudaconitine
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pseudaconitine. The TPSA of 152.0 Ų indicates high polarity, suggesting Pseudaconitine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Pseudaconitine has 2 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 Pseudaconitine?
The CAS number of Pseudaconitine is 127-29-7.
What is the molecular formula of Pseudaconitine?
The molecular formula of Pseudaconitine is C36H51NO12.
What is the molecular weight of Pseudaconitine?
The molecular weight of Pseudaconitine is 689.34 g/mol.
Where can I buy Pseudaconitine?
You can request a quote for Pseudaconitine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pseudaconitine?
Yes, KEHONG BIO provides custom synthesis services for Pseudaconitine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.