3beta-Acetoxy-15-oxobufalin
TL;DR: 3beta-Acetoxy-15-oxobufalin (CAS 31444-12-9) is a chemical compound with molecular formula C26H34O6 and molecular weight 442.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[14-hydroxy-10,13-dimethyl-15-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Also Known As: 3.beta.-Acetoxy-15-oxobufalin, 3beta-Acetoxy-15-oxobufalin, 2,2-pentamethylene-1,3-dithia-5,6-benzocycloheptene, 3-(Acetyloxy)-14-hydroxy-15-oxobufa-20,22-dienolide, Bufa-20,22-dienolide, 3-(acetyloxy)-14-hydroxy-15-oxo-, (3.beta.,5.beta.)-
| Molecular Formula | C26H34O6 |
|---|---|
| Molecular Weight | 442.24 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 89.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 442.23553 |
| Heavy Atoms | 32 |
| Complexity | 919.0 |
Chemical Identifiers
| CAS Number | 31444-12-9 |
|---|---|
| SMILES | CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(C(=O)CC4C5=COC(=O)C=C5)O)C)C |
| InChIKey | DROQQLJBFUGKRV-UHFFFAOYSA-N |
Product Overview
3beta-Acetoxy-15-oxobufalin (CAS 31444-12-9), with molecular formula C26H34O6 and molecular weight 442.24 g/mol. IUPAC: [14-hydroxy-10,13-dimethyl-15-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
Chemical Property Profile of 3beta-Acetoxy-15-oxobufalin
Property Insights of 3beta-Acetoxy-15-oxobufalin
The XLogP value of 3.3 indicates that 3beta-Acetoxy-15-oxobufalin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3beta-Acetoxy-15-oxobufalin. Following Lipinski's Rule of Five, 3beta-Acetoxy-15-oxobufalin has 1 hydrogen bond donor(s) and 6 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-Acetoxy-15-oxobufalin?
The CAS number of 3beta-Acetoxy-15-oxobufalin is 31444-12-9.
What is the molecular formula of 3beta-Acetoxy-15-oxobufalin?
The molecular formula of 3beta-Acetoxy-15-oxobufalin is C26H34O6.
What is the molecular weight of 3beta-Acetoxy-15-oxobufalin?
The molecular weight of 3beta-Acetoxy-15-oxobufalin is 442.24 g/mol.
Where can I buy 3beta-Acetoxy-15-oxobufalin?
You can request a quote for 3beta-Acetoxy-15-oxobufalin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3beta-Acetoxy-15-oxobufalin?
Yes, KEHONG BIO provides custom synthesis services for 3beta-Acetoxy-15-oxobufalin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.