RefChem:317869
TL;DR: RefChem:317869 (CAS 78744-69-1) is a chemical compound with molecular formula C36H52BrN3O15 and molecular weight 845.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(9R,10S,13S,14R,16S,18S)-4-bromo-13-ethyl-15-(2-hydroxy-3-piperidin-1-ylpropyl)-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-14,18-diol;(2R,3R)-2,3-dihydroxybutanedioic acid;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
Also Known As: N(sub b)-(2-Hydroxy-3-(1-piperidinyl)propyl)-10-bromosandwicinium bishydrogen tartrate, Ajmalanium, 10-bromo-17,21-dihydroxy-4-(2-hydroxy-3-(1-piperidinyl)-propyl)-, (17S,21-alpha)-,salt with (R-(R*,R*))-2,3-dihydroxybutanedioic acid, (R-(R*,R*))-2,3-dihydroxybutanedioate(salt) (1:1:1), RefChem:317869
| Molecular Formula | C36H52BrN3O15 |
|---|---|
| Molecular Weight | 845.26 g/mol |
| LogP | -2.9013 |
| Topological Polar Surface Area | 300.12 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 11 |
| Exact Mass | 845.2582 |
| Heavy Atoms | 55 |
| Complexity | 1543.5265 |
Chemical Identifiers
| CAS Number | 78744-69-1 |
|---|---|
| SMILES | CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=C5C=C(C=C6)Br)C)[C@H]4O)CC(CN7CCCCC7)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O |
Product Overview
RefChem:317869 (CAS 78744-69-1), with molecular formula C36H52BrN3O15 and molecular weight 845.26 g/mol. IUPAC: (9R,10S,13S,14R,16S,18S)-4-bromo-13-ethyl-15-(2-hydroxy-3-piperidin-1-ylpropyl)-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-14,18-diol;(2R,3R)-2,3-dihydroxybutanedioic acid;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate.
Chemical Property Profile of RefChem:317869
Property Insights of RefChem:317869
The XLogP value of -2.9013 indicates that RefChem:317869 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 300.12 Ų indicates high polarity, suggesting RefChem:317869 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:317869 has 10 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:317869?
The CAS number of RefChem:317869 is 78744-69-1.
What is the molecular formula of RefChem:317869?
The molecular formula of RefChem:317869 is C36H52BrN3O15.
What is the molecular weight of RefChem:317869?
The molecular weight of RefChem:317869 is 845.26 g/mol.
Where can I buy RefChem:317869?
You can request a quote for RefChem:317869 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:317869?
Yes, KEHONG BIO provides custom synthesis services for RefChem:317869 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.