4-Dehydrowithaferin A
TL;DR: 4-Dehydrowithaferin A (CAS 79869-74-2) is a chemical compound with molecular formula C28H36O6 and molecular weight 468.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione
Also Known As: 4-Dehydrowithaferin A, 4-oxo Withaferin A, 4-DWA, KST-1A8285, 4-oxo Withaferin A, 4-Dehydrowithaferin A
| Molecular Formula | C28H36O6 |
|---|---|
| Molecular Weight | 468.25 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 93.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 468.2512 |
| Heavy Atoms | 34 |
| Complexity | 1040.0 |
Chemical Identifiers
| CAS Number | 79869-74-2 |
|---|---|
| SMILES | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6=O)C)O5)C)CO |
| InChIKey | XGPALHIQWWGRFB-TTWUVOALSA-N |
Product Overview
4-Dehydrowithaferin A (CAS 79869-74-2), with molecular formula C28H36O6 and molecular weight 468.25 g/mol. IUPAC: (1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione.
Chemical Property Profile of 4-Dehydrowithaferin A
Property Insights of 4-Dehydrowithaferin A
The XLogP value of 4.2 indicates that 4-Dehydrowithaferin A is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Dehydrowithaferin A. Following Lipinski's Rule of Five, 4-Dehydrowithaferin A 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 4-Dehydrowithaferin A?
The CAS number of 4-Dehydrowithaferin A is 79869-74-2.
What is the molecular formula of 4-Dehydrowithaferin A?
The molecular formula of 4-Dehydrowithaferin A is C28H36O6.
What is the molecular weight of 4-Dehydrowithaferin A?
The molecular weight of 4-Dehydrowithaferin A is 468.25 g/mol.
Where can I buy 4-Dehydrowithaferin A?
You can request a quote for 4-Dehydrowithaferin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Dehydrowithaferin A?
Yes, KEHONG BIO provides custom synthesis services for 4-Dehydrowithaferin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.