Iwaconitin
TL;DR: Iwaconitin (CAS 86408-15-3) is a chemical compound with molecular formula C41H53NO11 and molecular weight 735.36 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4R,5S,6S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Also Known As: Iwaconitin, Iwaconitine, Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,8,14-bis(4-methoxybenzoate), (1alpha,6alpha,14alpha,16beta)-
| Molecular Formula | C41H53NO11 |
|---|---|
| Molecular Weight | 735.36 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 131.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 14 |
| Exact Mass | 735.3619 |
| Heavy Atoms | 53 |
| Complexity | 1370.0 |
Chemical Identifiers
| CAS Number | 86408-15-3 |
|---|---|
| SMILES | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)C5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C8=CC=C(C=C8)OC)OC)OC)COC |
| InChIKey | RYCIRRXOFHVZHA-OTKWNMINSA-N |
Product Overview
Iwaconitin (CAS 86408-15-3), with molecular formula C41H53NO11 and molecular weight 735.36 g/mol. IUPAC: [(2R,3R,4R,5S,6S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate.
Chemical Property Profile of Iwaconitin
Property Insights of Iwaconitin
The XLogP value of 3.8 indicates that Iwaconitin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 131.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Iwaconitin. Following Lipinski's Rule of Five, Iwaconitin has 1 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 Iwaconitin?
The CAS number of Iwaconitin is 86408-15-3.
What is the molecular formula of Iwaconitin?
The molecular formula of Iwaconitin is C41H53NO11.
What is the molecular weight of Iwaconitin?
The molecular weight of Iwaconitin is 735.36 g/mol.
Where can I buy Iwaconitin?
You can request a quote for Iwaconitin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Iwaconitin?
Yes, KEHONG BIO provides custom synthesis services for Iwaconitin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.