Bisbrusatolyl malonate
TL;DR: Bisbrusatolyl malonate (CAS 80096-78-2) is a chemical compound with molecular formula C55H64O24 and molecular weight 1108.38 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] propanedioate
Also Known As: Bisbrusatolyl malonate, 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] propanedioate, Picras-3-en-21-oic acid, 3,3'-((1,3-dioxo-1,3-propanediyl)bis(oxy))bis(13,20-epoxy-11,12-dihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, dimethyl ester, (11beta,12alpha,15beta)-(11'beta,12'alpha,15'beta)-, Picras-3-en-21-oic acid, 3,3'-((1,3-dioxo-1,3-propanediyl)bis(oxy))bis(13,20-epoxy-11,12-dihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, dimethyl ester, (11beta,12alpha,15beta)-(11'beta,12'alpha,15'beta)-)
| Molecular Formula | C55H64O24 |
|---|---|
| Molecular Weight | 1108.38 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 344.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 24 |
| Rotatable Bonds | 16 |
| Exact Mass | 1108.3788 |
| Heavy Atoms | 79 |
| Complexity | 2730.0 |
Chemical Identifiers
| CAS Number | 80096-78-2 |
|---|---|
| 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)CC(=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 | JFWIHHSUJFTCJI-UHFFFAOYSA-N |
Product Overview
Bisbrusatolyl malonate (CAS 80096-78-2), with molecular formula C55H64O24 and molecular weight 1108.38 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] propanedioate.
Chemical Property Profile of Bisbrusatolyl malonate
Property Insights of Bisbrusatolyl malonate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Bisbrusatolyl malonate. The TPSA of 344.0 Ų indicates high polarity, suggesting Bisbrusatolyl malonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bisbrusatolyl malonate 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 malonate?
The CAS number of Bisbrusatolyl malonate is 80096-78-2.
What is the molecular formula of Bisbrusatolyl malonate?
The molecular formula of Bisbrusatolyl malonate is C55H64O24.
What is the molecular weight of Bisbrusatolyl malonate?
The molecular weight of Bisbrusatolyl malonate is 1108.38 g/mol.
Where can I buy Bisbrusatolyl malonate?
You can request a quote for Bisbrusatolyl malonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bisbrusatolyl malonate?
Yes, KEHONG BIO provides custom synthesis services for Bisbrusatolyl malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.