3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate
TL;DR: 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate (CAS 939-52-6) is a chemical compound with molecular formula C25H32O5 and molecular weight 412.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-[(3S,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Also Known As: 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate, J2.790.723G, A,21-dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate, 3beta,21-Diacetoxypregna-5,7,9(11)-triene-20-one, [2-[(3S,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
| Molecular Formula | C25H32O5 |
|---|---|
| Molecular Weight | 412.22 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 69.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 412.22498 |
| Heavy Atoms | 30 |
| Complexity | 878.0 |
Chemical Identifiers
| CAS Number | 939-52-6 |
|---|---|
| SMILES | CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| InChIKey | VFSIJASPRGEZJU-PZLPAFFHSA-N |
Product Overview
3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate (CAS 939-52-6), with molecular formula C25H32O5 and molecular weight 412.22 g/mol. IUPAC: [2-[(3S,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
Chemical Property Profile of 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate
Property Insights of 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate
The XLogP value of 3.4 indicates that 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate. Following Lipinski's Rule of Five, 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate has 0 hydrogen bond donor(s) and 5 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 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate?
The CAS number of 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate is 939-52-6.
What is the molecular formula of 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate?
The molecular formula of 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate is C25H32O5.
What is the molecular weight of 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate?
The molecular weight of 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate is 412.22 g/mol.
Where can I buy 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate?
You can request a quote for 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate?
Yes, KEHONG BIO provides custom synthesis services for 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.