3-O-Anisoyljesaconitine
TL;DR: 3-O-Anisoyljesaconitine (CAS 134249-82-4) is a chemical compound with molecular formula C43H55NO14 and molecular weight 809.36 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,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-14-yl] 4-methoxybenzoate
Also Known As: 3-O-Anisoyljesaconitine, Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 3,14-di(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-, RefChem:1068368, BRN 4778394
| Molecular Formula | C43H55NO14 |
|---|---|
| Molecular Weight | 809.36 g/mol |
| LogP | 2.53 |
| Topological Polar Surface Area | 177.98 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 13 |
| Exact Mass | 809.36224 |
| Heavy Atoms | 58 |
| Complexity | 1893.6531 |
Chemical Identifiers
| CAS Number | 134249-82-4 |
|---|---|
| SMILES | CCN1C[C@@]2([C@@H](C[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=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)OC(=O)C8=CC=C(C=C8)OC)COC |
Product Overview
3-O-Anisoyljesaconitine (CAS 134249-82-4), with molecular formula C43H55NO14 and molecular weight 809.36 g/mol. IUPAC: [(2S,3R,4R,5S,6S,7S,8R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-14-yl] 4-methoxybenzoate.
Chemical Property Profile of 3-O-Anisoyljesaconitine
Property Insights of 3-O-Anisoyljesaconitine
The XLogP value of 2.53 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-O-Anisoyljesaconitine. The TPSA of 177.98 Ų indicates high polarity, suggesting 3-O-Anisoyljesaconitine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-O-Anisoyljesaconitine has 2 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-O-Anisoyljesaconitine?
The CAS number of 3-O-Anisoyljesaconitine is 134249-82-4.
What is the molecular formula of 3-O-Anisoyljesaconitine?
The molecular formula of 3-O-Anisoyljesaconitine is C43H55NO14.
What is the molecular weight of 3-O-Anisoyljesaconitine?
The molecular weight of 3-O-Anisoyljesaconitine is 809.36 g/mol.
Where can I buy 3-O-Anisoyljesaconitine?
You can request a quote for 3-O-Anisoyljesaconitine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-O-Anisoyljesaconitine?
Yes, KEHONG BIO provides custom synthesis services for 3-O-Anisoyljesaconitine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.