Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
TL;DR: Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate (CAS 130705-31-6) is a chemical compound with molecular formula C22H28O9 and molecular weight 436.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (2R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Also Known As: Bruceine I, Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate, Ethyl (2R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate, Ethyl (8xi)-3,11beta,12alpha-trihydroxy-2,16-dioxo-13beta-13,20-epoxypicras-3-en-21-oate
| Molecular Formula | C22H28O9 |
|---|---|
| Molecular Weight | 436.17 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 140.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Exact Mass | 436.17334 |
| Heavy Atoms | 31 |
| Complexity | 911.0 |
Chemical Identifiers
| CAS Number | 130705-31-6 |
|---|---|
| SMILES | CCOC(=O)[C@]12[C@@H]3CC(=O)O[C@H]4C3(CO1)[C@H]([C@H]([C@@H]2O)O)[C@]5(CC(=O)C(=C([C@@H]5C4)C)O)C |
| InChIKey | CMVMKMSNNMBUMZ-IGWFXXFMSA-N |
Product Overview
Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate (CAS 130705-31-6), with molecular formula C22H28O9 and molecular weight 436.17 g/mol. IUPAC: ethyl (2R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
Chemical Property Profile of Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
Property Insights of Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
The XLogP value of -0.2 indicates that Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 140.0 Ų indicates high polarity, suggesting Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate has 3 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate?
The CAS number of Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate is 130705-31-6.
What is the molecular formula of Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate?
The molecular formula of Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate is C22H28O9.
What is the molecular weight of Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate?
The molecular weight of Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate is 436.17 g/mol.
Where can I buy Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate?
You can request a quote for Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.