Estradiol 17-acetate 3-benzoate
TL;DR: Estradiol 17-acetate 3-benzoate (CAS 4954-17-0) is a chemical compound with molecular formula C27H30O4 and molecular weight 418.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Also Known As: Estradiol 17-acetate 3-benzoate, Estradiol, 17-acetate 3-benzoate, Oestradiol-17-acetat-3-benzoat, A(?)-Acetoxy-3-benzoyloxy-oestran, 17-beta-Estradiol 17-acetate 3-benzoate
| Molecular Formula | C27H30O4 |
|---|---|
| Molecular Weight | 418.21 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 418.21442 |
| Heavy Atoms | 31 |
| Complexity | 683.0 |
Chemical Identifiers
| CAS Number | 4954-17-0 |
|---|---|
| SMILES | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)C |
| InChIKey | CRJBVQYNQZNAOQ-RYIFMDQWSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Estradiol 17-acetate 3-benzoate (CAS 4954-17-0), with molecular formula C27H30O4 and molecular weight 418.21 g/mol. IUPAC: [(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.
Chemical Property Profile of Estradiol 17-acetate 3-benzoate
Property Insights of Estradiol 17-acetate 3-benzoate
The XLogP value of 5.0 indicates that Estradiol 17-acetate 3-benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Estradiol 17-acetate 3-benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Estradiol 17-acetate 3-benzoate has 0 hydrogen bond donor(s) and 4 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 Estradiol 17-acetate 3-benzoate?
The CAS number of Estradiol 17-acetate 3-benzoate is 4954-17-0.
What is the molecular formula of Estradiol 17-acetate 3-benzoate?
The molecular formula of Estradiol 17-acetate 3-benzoate is C27H30O4.
What is the molecular weight of Estradiol 17-acetate 3-benzoate?
The molecular weight of Estradiol 17-acetate 3-benzoate is 418.21 g/mol.
Where can I buy Estradiol 17-acetate 3-benzoate?
You can request a quote for Estradiol 17-acetate 3-benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Estradiol 17-acetate 3-benzoate?
Yes, KEHONG BIO provides custom synthesis services for Estradiol 17-acetate 3-benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.