14-Ketoalstonidine
TL;DR: 14-Ketoalstonidine (CAS 111509-15-0) is a chemical compound with molecular formula C22H22N2O5 and molecular weight 394.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (2S,3S,4S)-3-(hydroxymethyl)-2-methyl-4-(9-methylpyrido[3,4-b]indole-1-carbonyl)-3,4-dihydro-2H-pyran-5-carboxylate
Also Known As: 14-Ketoalstonidine, 2H-Pyran-5-carboxylic acid, 3,4-dihydro-3-(hydroxymethyl)-2-methyl-4-((9-methyl-9H-pyrido(3,4-b)indol-1-yl)carbonyl)-, methyl ester, (2S-(2alpha,3beta,4beta))-, Methyl (2S,3S,4S)-3-(hydroxymethyl)-2-methyl-4-(9-methyl-9H-pyrido[3,4-b]indole-1-carbonyl)-3,4-dihydro-2H-pyran-5-carboxylate, methyl (2S,3S,4S)-3-(hydroxymethyl)-2-methyl-4-(9-methylpyrido[3,4-b]indole-1-carbonyl)-3,4-dihydro-2H-pyran-5-carboxylate, Methyl 3-(hydroxymethyl)-2-methyl-4-(9-methyl-9H-pyrido[3,4-b]indole-1-carbonyl)-3,4-dihydro-2H-pyran-5-carboxylate
| Molecular Formula | C22H22N2O5 |
|---|---|
| Molecular Weight | 394.15 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 90.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 394.15286 |
| Heavy Atoms | 29 |
| Complexity | 680.0 |
Chemical Identifiers
| CAS Number | 111509-15-0 |
|---|---|
| SMILES | C[C@H]1[C@@H]([C@@H](C(=CO1)C(=O)OC)C(=O)C2=NC=CC3=C2N(C4=CC=CC=C34)C)CO |
| InChIKey | AHSFOHHJGMBTNA-QITLCBANSA-N |
Product Overview
14-Ketoalstonidine (CAS 111509-15-0), with molecular formula C22H22N2O5 and molecular weight 394.15 g/mol. IUPAC: methyl (2S,3S,4S)-3-(hydroxymethyl)-2-methyl-4-(9-methylpyrido[3,4-b]indole-1-carbonyl)-3,4-dihydro-2H-pyran-5-carboxylate.
Chemical Property Profile of 14-Ketoalstonidine
Property Insights of 14-Ketoalstonidine
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 14-Ketoalstonidine. The TPSA of 90.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 14-Ketoalstonidine. Following Lipinski's Rule of Five, 14-Ketoalstonidine has 1 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 14-Ketoalstonidine?
The CAS number of 14-Ketoalstonidine is 111509-15-0.
What is the molecular formula of 14-Ketoalstonidine?
The molecular formula of 14-Ketoalstonidine is C22H22N2O5.
What is the molecular weight of 14-Ketoalstonidine?
The molecular weight of 14-Ketoalstonidine is 394.15 g/mol.
Where can I buy 14-Ketoalstonidine?
You can request a quote for 14-Ketoalstonidine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 14-Ketoalstonidine?
Yes, KEHONG BIO provides custom synthesis services for 14-Ketoalstonidine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.