Withanolide S
TL;DR: Withanolide S (CAS 63139-16-2) is a chemical compound with molecular formula C28H40O8 and molecular weight 504.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[1-hydroxy-1-(5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Also Known As: Withanolide S, WITHAFERIN DERIV B665685K000, 2-[1-hydroxy-1-(5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one, 5,6,14,17,20-Pentahydroxy-22,26-epoxyergosta-2,24-diene-1,26-dione, 2-[1-Hydroxy-1-(5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[A]phenanthren-17-yl)ethyl]-4 ,5-dimethyl-2,3-dihydropyran-6-one
| Molecular Formula | C28H40O8 |
|---|---|
| Molecular Weight | 504.27 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 145.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 2 |
| Exact Mass | 504.2723 |
| Heavy Atoms | 36 |
| Complexity | 1080.0 |
Chemical Identifiers
| CAS Number | 63139-16-2 |
|---|---|
| SMILES | CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)O)O)O)C |
| InChIKey | PQZVBIJEPVKNOZ-UHFFFAOYSA-N |
Product Overview
Withanolide S (CAS 63139-16-2), with molecular formula C28H40O8 and molecular weight 504.27 g/mol. IUPAC: 2-[1-hydroxy-1-(5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one.
Chemical Property Profile of Withanolide S
Property Insights of Withanolide S
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Withanolide S. The TPSA of 145.0 Ų indicates high polarity, suggesting Withanolide S may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Withanolide S has 5 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Withanolide S?
The CAS number of Withanolide S is 63139-16-2.
What is the molecular formula of Withanolide S?
The molecular formula of Withanolide S is C28H40O8.
What is the molecular weight of Withanolide S?
The molecular weight of Withanolide S is 504.27 g/mol.
Where can I buy Withanolide S?
You can request a quote for Withanolide S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Withanolide S?
Yes, KEHONG BIO provides custom synthesis services for Withanolide S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.