3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide
TL;DR: 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide (CAS 4026-95-3) is a chemical compound with molecular formula C24H32O5 and molecular weight 400.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[(2S,4R,5R,6R,7R,11S,14S,16R)-5,14-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Also Known As: Desacetylcinobufagin, Deacetylcinobufagin, Cinobufagin, deacetyl-, Cinobufagin, deacetyl- (6CI), 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide
| Molecular Formula | C24H32O5 |
|---|---|
| Molecular Weight | 400.22 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 79.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 400.22498 |
| Heavy Atoms | 29 |
| Complexity | 818.0 |
Chemical Identifiers
| CAS Number | 4026-95-3 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)O |
| InChIKey | IXZHDDUFQVXHIL-MBMNNJAJSA-N |
Product Overview
3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide (CAS 4026-95-3), with molecular formula C24H32O5 and molecular weight 400.22 g/mol. IUPAC: 5-[(2S,4R,5R,6R,7R,11S,14S,16R)-5,14-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one.
Chemical Property Profile of 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide
Property Insights of 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide. The TPSA of 79.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide. Following Lipinski's Rule of Five, 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide has 2 hydrogen bond donor(s) and 5 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 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide?
The CAS number of 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide is 4026-95-3.
What is the molecular formula of 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide?
The molecular formula of 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide is C24H32O5.
What is the molecular weight of 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide?
The molecular weight of 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide is 400.22 g/mol.
Where can I buy 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide?
You can request a quote for 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide?
Yes, KEHONG BIO provides custom synthesis services for 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.