乙酰水杨酸雌二醇
TL;DR: 乙酰水杨酸雌二醇 (CAS 111111-98-9) is a chemical compound with molecular formula C27H30O5 and molecular weight 434.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
乙酰水杨酸雌二醇
[(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-acetyloxybenzoate
Also Known As: Estradiol acetylsalicylate, beta-Estradiol 3-acetylsalicylate, beta-Estradiol-3-acetylsalicylate, ESTRADIOL 3-ACETYLSALICYLATE, .BETA.-ESTRADIOL 3-ACETYLSALICYLATE
| Molecular Formula | C27H30O5 |
|---|---|
| Molecular Weight | 434.21 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 434.20932 |
| Heavy Atoms | 32 |
| Complexity | 721.0 |
Chemical Identifiers
| CAS Number | 111111-98-9 |
|---|---|
| SMILES | CC(=O)OC1=CC=CC=C1C(=O)OC2=CC3=C(C=C2)[C@H]4CC[C@]5([C@H]([C@@H]4CC3)CC[C@@H]5O)C |
| InChIKey | KNJUTXJFANOVGR-HXVSAZQXSA-N |
Product Overview
乙酰水杨酸雌二醇 (CAS 111111-98-9), with molecular formula C27H30O5 and molecular weight 434.21 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-acetyloxybenzoate.
Chemical Property Profile of 乙酰水杨酸雌二醇
Property Insights of 乙酰水杨酸雌二醇
The XLogP value of 4.2 indicates that 乙酰水杨酸雌二醇 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 乙酰水杨酸雌二醇. Following Lipinski's Rule of Five, 乙酰水杨酸雌二醇 has 1 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 乙酰水杨酸雌二醇?
The CAS number of 乙酰水杨酸雌二醇 is 111111-98-9.
What is the molecular formula of 乙酰水杨酸雌二醇?
The molecular formula of 乙酰水杨酸雌二醇 is C27H30O5.
What is the molecular weight of 乙酰水杨酸雌二醇?
The molecular weight of 乙酰水杨酸雌二醇 is 434.21 g/mol.
Where can I buy 乙酰水杨酸雌二醇?
You can request a quote for 乙酰水杨酸雌二醇 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙酰水杨酸雌二醇?
Yes, KEHONG BIO provides custom synthesis services for 乙酰水杨酸雌二醇 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.