3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate
TL;DR: 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate (CAS 604-58-0) is a chemical compound with molecular formula C25H22O3 and molecular weight 370.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(13S,14S)-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] benzoate
Also Known As: Equilenin, benzoate, equileninbenzoate, Equilenin benzoate, 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate, 3-09-00-00769 (Beilstein Handbook Reference)
| Molecular Formula | C25H22O3 |
|---|---|
| Molecular Weight | 370.16 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 370.1569 |
| Heavy Atoms | 28 |
| Complexity | 621.0 |
Chemical Identifiers
| CAS Number | 604-58-0 |
|---|---|
| SMILES | C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5 |
| InChIKey | VVFAWJYXSMMTEE-DHLKQENFSA-N |
Product Overview
3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate (CAS 604-58-0), with molecular formula C25H22O3 and molecular weight 370.16 g/mol. IUPAC: [(13S,14S)-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] benzoate.
Chemical Property Profile of 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate
Property Insights of 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate
The XLogP value of 5.2 indicates that 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate?
The CAS number of 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate is 604-58-0.
What is the molecular formula of 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate?
The molecular formula of 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate is C25H22O3.
What is the molecular weight of 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate?
The molecular weight of 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate is 370.16 g/mol.
Where can I buy 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate?
You can request a quote for 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.