Deoxymesaconitine
TL;DR: Deoxymesaconitine (CAS 1279219-91-8) is a chemical compound with molecular formula C33H45NO10 and molecular weight 615.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Also Known As: Hypaconitine, Deoxymesaconitine, Hypaconine, Japaconitine C, Japaconitine B1
| Molecular Formula | C33H45NO10 |
|---|---|
| Molecular Weight | 615.30 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 133.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 10 |
| Exact Mass | 615.3043 |
| Heavy Atoms | 44 |
| Complexity | 1160.0 |
Chemical Identifiers
| CAS Number | 1279219-91-8 |
|---|---|
| SMILES | CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC |
| InChIKey | FIDOCHXHMJHKRW-VHQVDBNASA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Deoxymesaconitine (CAS 1279219-91-8), with molecular formula C33H45NO10 and molecular weight 615.30 g/mol. IUPAC: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.
Chemical Property Profile of Deoxymesaconitine
Property Insights of Deoxymesaconitine
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Deoxymesaconitine. The TPSA of 133.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Deoxymesaconitine. Following Lipinski's Rule of Five, Deoxymesaconitine 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 Deoxymesaconitine?
The CAS number of Deoxymesaconitine is 1279219-91-8.
What is the molecular formula of Deoxymesaconitine?
The molecular formula of Deoxymesaconitine is C33H45NO10.
What is the molecular weight of Deoxymesaconitine?
The molecular weight of Deoxymesaconitine is 615.30 g/mol.
Where can I buy Deoxymesaconitine?
You can request a quote for Deoxymesaconitine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Deoxymesaconitine?
Yes, KEHONG BIO provides custom synthesis services for Deoxymesaconitine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.