3-O-Acetylbufotalin
TL;DR: 3-O-Acetylbufotalin (CAS 40527-98-8) is a chemical compound with molecular formula C28H38O7 and molecular weight 486.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Also Known As: 3-O-Acetylbufotalin, o-Acetylbufotalin, Bufotalin 3-acetate, Bufotalin 3-acetate [MI], 3,16-bis(acetyloxy)-14-hydroxybufa-20,22-dienolide
| Molecular Formula | C28H38O7 |
|---|---|
| Molecular Weight | 486.26 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 99.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 486.26175 |
| Heavy Atoms | 35 |
| Complexity | 984.0 |
Chemical Identifiers
| CAS Number | 40527-98-8 |
|---|---|
| SMILES | CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CC(C4C5=COC(=O)C=C5)OC(=O)C)O)C)C |
| InChIKey | NHHVQEFHQTULER-UHFFFAOYSA-N |
Product Overview
3-O-Acetylbufotalin (CAS 40527-98-8), with molecular formula C28H38O7 and molecular weight 486.26 g/mol. IUPAC: [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
Chemical Property Profile of 3-O-Acetylbufotalin
Property Insights of 3-O-Acetylbufotalin
The XLogP value of 3.1 indicates that 3-O-Acetylbufotalin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-O-Acetylbufotalin. Following Lipinski's Rule of Five, 3-O-Acetylbufotalin has 1 hydrogen bond donor(s) and 7 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-O-Acetylbufotalin?
The CAS number of 3-O-Acetylbufotalin is 40527-98-8.
What is the molecular formula of 3-O-Acetylbufotalin?
The molecular formula of 3-O-Acetylbufotalin is C28H38O7.
What is the molecular weight of 3-O-Acetylbufotalin?
The molecular weight of 3-O-Acetylbufotalin is 486.26 g/mol.
Where can I buy 3-O-Acetylbufotalin?
You can request a quote for 3-O-Acetylbufotalin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-O-Acetylbufotalin?
Yes, KEHONG BIO provides custom synthesis services for 3-O-Acetylbufotalin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.