Aconifine
TL;DR: Aconifine (CAS 41849-35-8) is a chemical compound with molecular formula C34H47NO12 and molecular weight 661.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-8-acetyloxy-11-ethyl-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Also Known As: Aconifine, Nagarine, 10-Hydroxyaconitine, 10-Hydroxy aconitine, 10-OH-Aconitine
| Molecular Formula | C34H47NO12 |
|---|---|
| Molecular Weight | 661.31 g/mol |
| LogP | -0.8 |
| Topological Polar Surface Area | 174.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Exact Mass | 661.3098 |
| Heavy Atoms | 47 |
| Complexity | 1260.0 |
Chemical Identifiers
| CAS Number | 41849-35-8 |
|---|---|
| SMILES | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC |
| InChIKey | GMSKTJVHWUUOMY-UHBPHNCFSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Aconifine (CAS 41849-35-8), with molecular formula C34H47NO12 and molecular weight 661.31 g/mol. IUPAC: [(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-8-acetyloxy-11-ethyl-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.
Chemical Property Profile of Aconifine
Property Insights of Aconifine
The XLogP value of -0.8 indicates that Aconifine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 174.0 Ų indicates high polarity, suggesting Aconifine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Aconifine has 4 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 Aconifine?
The CAS number of Aconifine is 41849-35-8.
What is the molecular formula of Aconifine?
The molecular formula of Aconifine is C34H47NO12.
What is the molecular weight of Aconifine?
The molecular weight of Aconifine is 661.31 g/mol.
Where can I buy Aconifine?
You can request a quote for Aconifine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aconifine?
Yes, KEHONG BIO provides custom synthesis services for Aconifine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.