3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate
TL;DR: 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate (CAS 6980-15-0) is a chemical compound with molecular formula C25H34O8 and molecular weight 462.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-10-formyl-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Also Known As: 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate, 16beta-(Acetyloxy)-3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide, 16-(Acetyloxy)-3,5,14-trihydroxy-19-oxocard-20(22)-enolide, (1R,2S,3aS,3bR,5aS,7S,9aS,9bS,11aR)-9a-formyl-3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl acetate, [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-10-formyl-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
| Molecular Formula | C25H34O8 |
|---|---|
| Molecular Weight | 462.23 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 130.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 462.22537 |
| Heavy Atoms | 33 |
| Complexity | 914.0 |
Chemical Identifiers
| CAS Number | 6980-15-0 |
|---|---|
| SMILES | CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C=O)O)O)O |
| InChIKey | DLFGUBFPQASQRQ-VIIDJUSWSA-N |
Product Overview
3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate (CAS 6980-15-0), with molecular formula C25H34O8 and molecular weight 462.23 g/mol. IUPAC: [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-10-formyl-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.
Chemical Property Profile of 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate
Property Insights of 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate. The TPSA of 130.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate. Following Lipinski's Rule of Five, 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate has 3 hydrogen bond donor(s) and 8 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 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate?
The CAS number of 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate is 6980-15-0.
What is the molecular formula of 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate?
The molecular formula of 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate is C25H34O8.
What is the molecular weight of 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate?
The molecular weight of 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate is 462.23 g/mol.
Where can I buy 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate?
You can request a quote for 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate?
Yes, KEHONG BIO provides custom synthesis services for 3beta,5,14,16beta-Tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.