Bisbrusatolyl adipate
TL;DR: Bisbrusatolyl adipate (CAS 81612-58-0) is a chemical compound with molecular formula C58H70O24 and molecular weight 1150.43 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-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] hexanedioate
Also Known As: Bisbrusatolyl adipate, Picras-3-en-21-oic acid, 3,3'-((1,6-dioxo-1,6-hexanediyl)bis(oxy))bis(13,20-epoxy-11,12-dihydroxy-16-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, dimethyl ester, (11beta,12alpha,15beta)-(11'beta,12'alpha,15'beta)-
| Molecular Formula | C58H70O24 |
|---|---|
| Molecular Weight | 1150.43 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 344.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 24 |
| Rotatable Bonds | 19 |
| Exact Mass | 1150.4257 |
| Heavy Atoms | 82 |
| Complexity | 2780.0 |
Chemical Identifiers
| CAS Number | 81612-58-0 |
|---|---|
| SMILES | CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)OC(=O)CCCCC(=O)OC6=C(C7CC8C91COC(C9C(C(=O)O8)OC(=O)C=C(C)C)(C(C(C1C7(CC6=O)C)O)O)C(=O)OC)C |
| InChIKey | MWKUTSCJQHCYRY-UHFFFAOYSA-N |
Product Overview
Bisbrusatolyl adipate (CAS 81612-58-0), with molecular formula C58H70O24 and molecular weight 1150.43 g/mol. IUPAC: bis[15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] hexanedioate.
Chemical Property Profile of Bisbrusatolyl adipate
Property Insights of Bisbrusatolyl adipate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Bisbrusatolyl adipate. The TPSA of 344.0 Ų indicates high polarity, suggesting Bisbrusatolyl adipate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bisbrusatolyl adipate 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 Bisbrusatolyl adipate?
The CAS number of Bisbrusatolyl adipate is 81612-58-0.
What is the molecular formula of Bisbrusatolyl adipate?
The molecular formula of Bisbrusatolyl adipate is C58H70O24.
What is the molecular weight of Bisbrusatolyl adipate?
The molecular weight of Bisbrusatolyl adipate is 1150.43 g/mol.
Where can I buy Bisbrusatolyl adipate?
You can request a quote for Bisbrusatolyl adipate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bisbrusatolyl adipate?
Yes, KEHONG BIO provides custom synthesis services for Bisbrusatolyl adipate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.