A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate
TL;DR: A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate (CAS 5269-23-8) is a chemical compound with molecular formula C21H26O9 and molecular weight 422.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S,7R,9R,10R,12S)-3,10-diacetyloxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Also Known As: Vomitoxin, triacetoxy deriv., KST-1A5362, (3, A,7, A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate
| Molecular Formula | C21H26O9 |
|---|---|
| Molecular Weight | 422.16 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 422.15768 |
| Heavy Atoms | 30 |
| Complexity | 863.0 |
Chemical Identifiers
| CAS Number | 5269-23-8 |
|---|---|
| SMILES | CC1=C[C@@H]2[C@]([C@@H](C1=O)OC(=O)C)(C3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C |
| InChIKey | FUPMDISLTMETBI-FUJCDHCGSA-N |
Product Overview
A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate (CAS 5269-23-8), with molecular formula C21H26O9 and molecular weight 422.16 g/mol. IUPAC: [(2S,3S,7R,9R,10R,12S)-3,10-diacetyloxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate.
Chemical Property Profile of A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate
Property Insights of A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate. Following Lipinski's Rule of Five, A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate has 0 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 A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate?
The CAS number of A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate is 5269-23-8.
What is the molecular formula of A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate?
The molecular formula of A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate is C21H26O9.
What is the molecular weight of A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate?
The molecular weight of A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate is 422.16 g/mol.
Where can I buy A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate?
You can request a quote for A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate?
Yes, KEHONG BIO provides custom synthesis services for A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.