3,7,12-trihydroxycholestan-26-oyl-CoA
TL;DR: 3,7,12-trihydroxycholestan-26-oyl-CoA (CAS 57458-60-3) is a chemical compound with molecular formula C48H80N7O20P3S and molecular weight 1199.44 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] (6R)-2-methyl-6-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanethioate
Also Known As: Thca-CoA, 3,7,12-Trihydroxy-5beta-cholestanoyl-CoA, 3,7,12-Trihydroxycholestan-26-oyl-coa, 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-coenzyme A, S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioate
| Molecular Formula | C48H80N7O20P3S |
|---|---|
| Molecular Weight | 1199.44 g/mol |
| LogP | 3.0686 |
| Topological Polar Surface Area | 424.32 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 21 |
| Rotatable Bonds | 25 |
| Exact Mass | 1199.4392 |
| Heavy Atoms | 79 |
| Complexity | 2636.7961 |
Chemical Identifiers
| CAS Number | 57458-60-3 |
|---|---|
| SMILES | C[C@H](CCCC(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)[C@H]4CC[C@@H]5[C@@]4(C(C[C@H]6[C@H]5C(CC7[C@@]6(CCC(C7)O)C)O)O)C |
Product Overview
3,7,12-trihydroxycholestan-26-oyl-CoA (CAS 57458-60-3), with molecular formula C48H80N7O20P3S and molecular weight 1199.44 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] (6R)-2-methyl-6-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanethioate.
Chemical Property Profile of 3,7,12-trihydroxycholestan-26-oyl-CoA
Property Insights of 3,7,12-trihydroxycholestan-26-oyl-CoA
The XLogP value of 3.0686 indicates that 3,7,12-trihydroxycholestan-26-oyl-CoA is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 424.32 Ų indicates high polarity, suggesting 3,7,12-trihydroxycholestan-26-oyl-CoA may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3,7,12-trihydroxycholestan-26-oyl-CoA has 12 hydrogen bond donor(s) and 21 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,7,12-trihydroxycholestan-26-oyl-CoA?
The CAS number of 3,7,12-trihydroxycholestan-26-oyl-CoA is 57458-60-3.
What is the molecular formula of 3,7,12-trihydroxycholestan-26-oyl-CoA?
The molecular formula of 3,7,12-trihydroxycholestan-26-oyl-CoA is C48H80N7O20P3S.
What is the molecular weight of 3,7,12-trihydroxycholestan-26-oyl-CoA?
The molecular weight of 3,7,12-trihydroxycholestan-26-oyl-CoA is 1199.44 g/mol.
Where can I buy 3,7,12-trihydroxycholestan-26-oyl-CoA?
You can request a quote for 3,7,12-trihydroxycholestan-26-oyl-CoA directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,7,12-trihydroxycholestan-26-oyl-CoA?
Yes, KEHONG BIO provides custom synthesis services for 3,7,12-trihydroxycholestan-26-oyl-CoA and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.