3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide
TL;DR: 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide (CAS 6078-59-7) is a chemical compound with molecular formula C27H38O7 and molecular weight 474.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5R,10S,12R,13S,14S,17R)-12-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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: Diacetyldigoxigenin, Digoxigenin diacetate, 3,12-Diacetyldigoxigenin, 4-N-BUTOXYBENZYLIDENE-4-PENTYLANILINE, 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide
| Molecular Formula | C27H38O7 |
|---|---|
| Molecular Weight | 474.26 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 99.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 474.26175 |
| Heavy Atoms | 34 |
| Complexity | 926.0 |
Chemical Identifiers
| CAS Number | 6078-59-7 |
|---|---|
| SMILES | CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)C)C |
| InChIKey | PERJXZOIRVHGPJ-UDSAXXSYSA-N |
Product Overview
3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide (CAS 6078-59-7), with molecular formula C27H38O7 and molecular weight 474.26 g/mol. IUPAC: [(3S,5R,10S,12R,13S,14S,17R)-12-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide
Property Insights of 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide. The TPSA of 99.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide. Following Lipinski's Rule of Five, 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide 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 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide?
The CAS number of 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide is 6078-59-7.
What is the molecular formula of 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide?
The molecular formula of 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide is C27H38O7.
What is the molecular weight of 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide?
The molecular weight of 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide is 474.26 g/mol.
Where can I buy 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide?
You can request a quote for 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide?
Yes, KEHONG BIO provides custom synthesis services for 3,12-Bis(acetyloxy)-14-hydroxycard-20(22)-enolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.