Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt)
TL;DR: Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt) (CAS 168700-00-3) is a chemical compound with molecular formula C27H34N2O5S and molecular weight 498.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(9R,10S,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol;4-methylbenzenesulfonic acid
Also Known As: Ajmaline, p-toluenesulfonate, Ajmalinium p-toluenesulfonate, Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt), (17R,21-alpha)-Ajmalan-17,21-diol mono(4-methylbenzenesulfonate) (salt), Ajmalan, 17,21-dihydroxy-, 4-methylbenzenesulfonate, (17R,21-alpha)-
| Molecular Formula | C27H34N2O5S |
|---|---|
| Molecular Weight | 498.22 g/mol |
| LogP | 2.79622 |
| Topological Polar Surface Area | 101.31 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 498.21884 |
| Heavy Atoms | 35 |
| Complexity | 1250.4729 |
Chemical Identifiers
| CAS Number | 168700-00-3 |
|---|---|
| SMILES | CC[C@@H]1[C@H](N2[C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O)O.CC1=CC=C(C=C1)S(=O)(=O)O |
Product Overview
Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt) (CAS 168700-00-3), with molecular formula C27H34N2O5S and molecular weight 498.22 g/mol. IUPAC: (9R,10S,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol;4-methylbenzenesulfonic acid.
Chemical Property Profile of Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt)
Property Insights of Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt)
The XLogP value of 2.79622 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt). The TPSA of 101.31 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt). Following Lipinski's Rule of Five, Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt) has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt)?
The CAS number of Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt) is 168700-00-3.
What is the molecular formula of Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt)?
The molecular formula of Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt) is C27H34N2O5S.
What is the molecular weight of Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt)?
The molecular weight of Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt) is 498.22 g/mol.
Where can I buy Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt)?
You can request a quote for Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt)?
Yes, KEHONG BIO provides custom synthesis services for Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.