3-Deoxyaconitine
TL;DR: 3-Deoxyaconitine (CAS 3175-95-9) is a chemical compound with molecular formula C34H47NO10 and molecular weight 629.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3R,4R,5S,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-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: 3-Deoxyaconitine, Deoxyaconitine, Aconitine, deoxy-, 9341AF, Aconitane-8,13,14,15-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
| Molecular Formula | C34H47NO10 |
|---|---|
| Molecular Weight | 629.32 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 133.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Exact Mass | 629.32 |
| Heavy Atoms | 45 |
| Complexity | 1180.0 |
Chemical Identifiers
| CAS Number | 3175-95-9 |
|---|---|
| SMILES | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC |
| InChIKey | PHASMOUKYDUAOZ-XZDZMDMRSA-N |
Product Overview
3-Deoxyaconitine (CAS 3175-95-9), with molecular formula C34H47NO10 and molecular weight 629.32 g/mol. IUPAC: [(2S,3R,4R,5S,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-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 3-Deoxyaconitine
Property Insights of 3-Deoxyaconitine
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Deoxyaconitine. The TPSA of 133.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Deoxyaconitine. Following Lipinski's Rule of Five, 3-Deoxyaconitine has 2 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Deoxyaconitine?
The CAS number of 3-Deoxyaconitine is 3175-95-9.
What is the molecular formula of 3-Deoxyaconitine?
The molecular formula of 3-Deoxyaconitine is C34H47NO10.
What is the molecular weight of 3-Deoxyaconitine?
The molecular weight of 3-Deoxyaconitine is 629.32 g/mol.
Where can I buy 3-Deoxyaconitine?
You can request a quote for 3-Deoxyaconitine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Deoxyaconitine?
Yes, KEHONG BIO provides custom synthesis services for 3-Deoxyaconitine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.