Bistetrahydrobrusatolyl succinate
TL;DR: Bistetrahydrobrusatolyl succinate (CAS 81612-56-8) is a chemical compound with molecular formula C56H74O24 and molecular weight 1130.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis[15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-10-yl] butanedioate
Also Known As: Bistetrahydrobrusatolyl succinate, Picrasan-21-oic acid, 3,3'-((1,4-dioxo-1,4-butanediyl)bis(oxy))bis(13,20-epoxy-11,12-dihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, dimethyl ester, (4xi,11beta,12alpha,15beta)-(4'xi,11'beta,12'alpha,15'beta)-
| Molecular Formula | C56H74O24 |
|---|---|
| Molecular Weight | 1130.46 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 344.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 24 |
| Rotatable Bonds | 19 |
| Exact Mass | 1130.457 |
| Heavy Atoms | 80 |
| Complexity | 2480.0 |
Chemical Identifiers
| CAS Number | 81612-56-8 |
|---|---|
| SMILES | CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)C)(C(C(C5C2(CC(=O)C1OC(=O)CCC(=O)OC6C(C7CC8C91COC(C9C(C(=O)O8)OC(=O)CC(C)C)(C(C(C1C7(CC6=O)C)O)O)C(=O)OC)C)C)O)O)C(=O)OC |
| InChIKey | ILPUHJYNJBKFBO-UHFFFAOYSA-N |
Product Overview
Bistetrahydrobrusatolyl succinate (CAS 81612-56-8), with molecular formula C56H74O24 and molecular weight 1130.46 g/mol. IUPAC: bis[15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-10-yl] butanedioate.
Chemical Property Profile of Bistetrahydrobrusatolyl succinate
Property Insights of Bistetrahydrobrusatolyl succinate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Bistetrahydrobrusatolyl succinate. The TPSA of 344.0 Ų indicates high polarity, suggesting Bistetrahydrobrusatolyl succinate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bistetrahydrobrusatolyl succinate has 4 hydrogen bond donor(s) and 24 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bistetrahydrobrusatolyl succinate?
The CAS number of Bistetrahydrobrusatolyl succinate is 81612-56-8.
What is the molecular formula of Bistetrahydrobrusatolyl succinate?
The molecular formula of Bistetrahydrobrusatolyl succinate is C56H74O24.
What is the molecular weight of Bistetrahydrobrusatolyl succinate?
The molecular weight of Bistetrahydrobrusatolyl succinate is 1130.46 g/mol.
Where can I buy Bistetrahydrobrusatolyl succinate?
You can request a quote for Bistetrahydrobrusatolyl succinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bistetrahydrobrusatolyl succinate?
Yes, KEHONG BIO provides custom synthesis services for Bistetrahydrobrusatolyl succinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.