alpha-Estradiol 3-benzoate
TL;DR: alpha-Estradiol 3-benzoate (CAS 6045-53-0) is a chemical compound with molecular formula C25H28O3 and molecular weight 376.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Also Known As: alpha-Estradiol 3-benzoate, estradiol benzoate, a-Estradiol 3-Benzoate, 17.alpha.-Estradiol, 3-benzoate, 17-epi- Estradiol Benzoate
| Molecular Formula | C25H28O3 |
|---|---|
| Molecular Weight | 376.20 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 376.20386 |
| Heavy Atoms | 28 |
| Complexity | 582.0 |
Chemical Identifiers
| CAS Number | 6045-53-0 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5 |
| InChIKey | UYIFTLBWAOGQBI-ABMICEGHSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
alpha-Estradiol 3-benzoate (CAS 6045-53-0), with molecular formula C25H28O3 and molecular weight 376.20 g/mol. IUPAC: [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.
Chemical Property Profile of alpha-Estradiol 3-benzoate
Property Insights of alpha-Estradiol 3-benzoate
The XLogP value of 4.5 indicates that alpha-Estradiol 3-benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.5 Ų, alpha-Estradiol 3-benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, alpha-Estradiol 3-benzoate has 1 hydrogen bond donor(s) and 3 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 alpha-Estradiol 3-benzoate?
The CAS number of alpha-Estradiol 3-benzoate is 6045-53-0.
What is the molecular formula of alpha-Estradiol 3-benzoate?
The molecular formula of alpha-Estradiol 3-benzoate is C25H28O3.
What is the molecular weight of alpha-Estradiol 3-benzoate?
The molecular weight of alpha-Estradiol 3-benzoate is 376.20 g/mol.
Where can I buy alpha-Estradiol 3-benzoate?
You can request a quote for alpha-Estradiol 3-benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-Estradiol 3-benzoate?
Yes, KEHONG BIO provides custom synthesis services for alpha-Estradiol 3-benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.