3-Deacetyl-17-acetyldacuronium bromide
TL;DR: 3-Deacetyl-17-acetyldacuronium bromide (CAS 5425-48-9) is a chemical compound with molecular formula C33H58Br2N2O3 and molecular weight 688.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate dibromide
Also Known As: 3-Deacetyl-17-acetyldacuronium bromide, Vecuronium Impurity 1, 3-Hydroxy Vecuronium Dibromide, 3-Desacetyl Pancuronium Bromide, Sid 791355
| Molecular Formula | C33H58Br2N2O3 |
|---|---|
| Molecular Weight | 688.28 g/mol |
| LogP | -0.4523 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 688.28143 |
| Heavy Atoms | 40 |
| Complexity | 895.0 |
Chemical Identifiers
| CAS Number | 5425-48-9 |
|---|---|
| SMILES | CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C.[Br-].[Br-] |
| InChIKey | GVDVBILPKKKNQM-GMMLHHOXSA-L |
Product Overview
3-Deacetyl-17-acetyldacuronium bromide (CAS 5425-48-9), with molecular formula C33H58Br2N2O3 and molecular weight 688.28 g/mol. IUPAC: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate dibromide.
Chemical Property Profile of 3-Deacetyl-17-acetyldacuronium bromide
Property Insights of 3-Deacetyl-17-acetyldacuronium bromide
The XLogP value of -0.4523 indicates that 3-Deacetyl-17-acetyldacuronium bromide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 46.5 Ų, 3-Deacetyl-17-acetyldacuronium bromide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Deacetyl-17-acetyldacuronium bromide has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Deacetyl-17-acetyldacuronium bromide?
The CAS number of 3-Deacetyl-17-acetyldacuronium bromide is 5425-48-9.
What is the molecular formula of 3-Deacetyl-17-acetyldacuronium bromide?
The molecular formula of 3-Deacetyl-17-acetyldacuronium bromide is C33H58Br2N2O3.
What is the molecular weight of 3-Deacetyl-17-acetyldacuronium bromide?
The molecular weight of 3-Deacetyl-17-acetyldacuronium bromide is 688.28 g/mol.
Where can I buy 3-Deacetyl-17-acetyldacuronium bromide?
You can request a quote for 3-Deacetyl-17-acetyldacuronium bromide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Deacetyl-17-acetyldacuronium bromide?
Yes, KEHONG BIO provides custom synthesis services for 3-Deacetyl-17-acetyldacuronium bromide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.