3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide
TL;DR: 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide (CAS 36705-76-7) is a chemical compound with molecular formula C26H34O9 and molecular weight 490.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[10-formyl-1,5,14,16-tetrahydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Also Known As: BERSALDEGENIN,16B-HYDROXY- 3-ACETATE, 3-(acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide, [10-formyl-1,5,14,16-tetrahydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Molecular Formula | C26H34O9 |
|---|---|
| Molecular Weight | 490.22 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 151.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 490.22028 |
| Heavy Atoms | 35 |
| Complexity | 1000.0 |
Chemical Identifiers
| CAS Number | 36705-76-7 |
|---|---|
| SMILES | CC(=O)OC1CC(C2(C3CCC4(C(C(CC4(C3CCC2(C1)O)O)O)C5=COC(=O)C=C5)C)C=O)O |
| InChIKey | LMCGIPDPVHSWDF-UHFFFAOYSA-N |
Product Overview
3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide (CAS 36705-76-7), with molecular formula C26H34O9 and molecular weight 490.22 g/mol. IUPAC: [10-formyl-1,5,14,16-tetrahydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
Chemical Property Profile of 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide
Property Insights of 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide. The TPSA of 151.0 Ų indicates high polarity, suggesting 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide has 4 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 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide?
The CAS number of 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide is 36705-76-7.
What is the molecular formula of 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide?
The molecular formula of 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide is C26H34O9.
What is the molecular weight of 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide?
The molecular weight of 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide is 490.22 g/mol.
Where can I buy 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide?
You can request a quote for 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-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-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide?
Yes, KEHONG BIO provides custom synthesis services for 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.