3-(2-Iodobenzoyl)estradiol
TL;DR: 3-(2-Iodobenzoyl)estradiol (CAS 91999-13-2) is a chemical compound with molecular formula C25H27IO3 and molecular weight 502.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-iodobenzoate
Also Known As: 3-(2-Iodobenzoyl)estradiol, KST-1A9205, (17, A)-17-hydroxyestra-1,3,5(10)-trien-3-yl 2-iodobenzoate, [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-iodobenzoate
| Molecular Formula | C25H27IO3 |
|---|---|
| Molecular Weight | 502.10 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 502.1005 |
| Heavy Atoms | 29 |
| Complexity | 623.0 |
Chemical Identifiers
| CAS Number | 91999-13-2 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5I |
| InChIKey | PDYZTYQFBVSZTJ-CWWQDXLCSA-N |
Product Overview
3-(2-Iodobenzoyl)estradiol (CAS 91999-13-2), with molecular formula C25H27IO3 and molecular weight 502.10 g/mol. IUPAC: [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-iodobenzoate.
Chemical Property Profile of 3-(2-Iodobenzoyl)estradiol
Property Insights of 3-(2-Iodobenzoyl)estradiol
The XLogP value of 5.1 indicates that 3-(2-Iodobenzoyl)estradiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.5 Ų, 3-(2-Iodobenzoyl)estradiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(2-Iodobenzoyl)estradiol has 1 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-(2-Iodobenzoyl)estradiol?
The CAS number of 3-(2-Iodobenzoyl)estradiol is 91999-13-2.
What is the molecular formula of 3-(2-Iodobenzoyl)estradiol?
The molecular formula of 3-(2-Iodobenzoyl)estradiol is C25H27IO3.
What is the molecular weight of 3-(2-Iodobenzoyl)estradiol?
The molecular weight of 3-(2-Iodobenzoyl)estradiol is 502.10 g/mol.
Where can I buy 3-(2-Iodobenzoyl)estradiol?
You can request a quote for 3-(2-Iodobenzoyl)estradiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-Iodobenzoyl)estradiol?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-Iodobenzoyl)estradiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.