Coenzyme A, S-9,12-octadecadienoate
TL;DR: Coenzyme A, S-9,12-octadecadienoate (CAS 40757-80-0) is a chemical compound with molecular formula C39H66N7O17P3S and molecular weight 1029.34 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] octadeca-9,12-dienethioate
Also Known As: Linoleoyl-coenzyme A, Coenzyme A,S-linolenate (8CI), Coenzyme A, S-9,12-octadecadienoate, 18:3 (n3) Coenzyme A ammonium salt, 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] octadeca-9,12-dienethioate
| Molecular Formula | C39H66N7O17P3S |
|---|---|
| Molecular Weight | 1029.34 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 389.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 34 |
| Exact Mass | 1029.3448 |
| Heavy Atoms | 67 |
| Complexity | 1750.0 |
Chemical Identifiers
| CAS Number | 40757-80-0 |
|---|---|
| SMILES | CCCCCC=CCC=CCCCCCCCC(=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 |
| InChIKey | YECLLIMZHNYFCK-LFZQUHGESA-N |
Product Overview
Coenzyme A, S-9,12-octadecadienoate (CAS 40757-80-0), with molecular formula C39H66N7O17P3S and molecular weight 1029.34 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] octadeca-9,12-dienethioate.
Chemical Property Profile of Coenzyme A, S-9,12-octadecadienoate
Property Insights of Coenzyme A, S-9,12-octadecadienoate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Coenzyme A, S-9,12-octadecadienoate. The TPSA of 389.0 Ų indicates high polarity, suggesting Coenzyme A, S-9,12-octadecadienoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Coenzyme A, S-9,12-octadecadienoate has 9 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Coenzyme A, S-9,12-octadecadienoate?
The CAS number of Coenzyme A, S-9,12-octadecadienoate is 40757-80-0.
What is the molecular formula of Coenzyme A, S-9,12-octadecadienoate?
The molecular formula of Coenzyme A, S-9,12-octadecadienoate is C39H66N7O17P3S.
What is the molecular weight of Coenzyme A, S-9,12-octadecadienoate?
The molecular weight of Coenzyme A, S-9,12-octadecadienoate is 1029.34 g/mol.
Where can I buy Coenzyme A, S-9,12-octadecadienoate?
You can request a quote for Coenzyme A, S-9,12-octadecadienoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Coenzyme A, S-9,12-octadecadienoate?
Yes, KEHONG BIO provides custom synthesis services for Coenzyme A, S-9,12-octadecadienoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.