alpha-methylcaproyl-CoA
TL;DR: alpha-methylcaproyl-CoA (CAS 149474-96-4) is a chemical compound with molecular formula C28H48N7O17P3S and molecular weight 879.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylhexanethioate
Also Known As: alpha-methylcaproyl-CoA, 2-Methylhexanoyl-CoA, 2-methylcaproyl-CoA, 2-methylcaproyl-Coenzyme A, 2-Methylhexanoyl-CoEnzyme A
| Molecular Formula | C28H48N7O17P3S |
|---|---|
| Molecular Weight | 879.20 g/mol |
| LogP | 0.491 |
| Topological Polar Surface Area | 363.63 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 23 |
| Exact Mass | 879.20404 |
| Heavy Atoms | 56 |
| Complexity | 1816.2891 |
Chemical Identifiers
| CAS Number | 149474-96-4 |
|---|---|
| SMILES | CCCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
Product Overview
alpha-methylcaproyl-CoA (CAS 149474-96-4), with molecular formula C28H48N7O17P3S and molecular weight 879.20 g/mol. IUPAC: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylhexanethioate.
Chemical Property Profile of alpha-methylcaproyl-CoA
Property Insights of alpha-methylcaproyl-CoA
The XLogP value of 0.491 suggests moderate lipophilicity, balancing water solubility and membrane permeability for alpha-methylcaproyl-CoA. The TPSA of 363.63 Ų indicates high polarity, suggesting alpha-methylcaproyl-CoA may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, alpha-methylcaproyl-CoA has 9 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of alpha-methylcaproyl-CoA?
The CAS number of alpha-methylcaproyl-CoA is 149474-96-4.
What is the molecular formula of alpha-methylcaproyl-CoA?
The molecular formula of alpha-methylcaproyl-CoA is C28H48N7O17P3S.
What is the molecular weight of alpha-methylcaproyl-CoA?
The molecular weight of alpha-methylcaproyl-CoA is 879.20 g/mol.
Where can I buy alpha-methylcaproyl-CoA?
You can request a quote for alpha-methylcaproyl-CoA directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-methylcaproyl-CoA?
Yes, KEHONG BIO provides custom synthesis services for alpha-methylcaproyl-CoA and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.