3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid
TL;DR: 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid (CAS 6563-87-7) is a chemical compound with molecular formula C23H28O6 and molecular weight 400.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8R,9S,13S,14S)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
Also Known As: DETCA, 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid, 3,17-Diacetoxyestra-1,3,5 -trien-2-carboxylicacid, 3,17beta-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid, (8R,9S,13S,14S)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
| Molecular Formula | C23H28O6 |
|---|---|
| Molecular Weight | 400.19 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 89.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 400.1886 |
| Heavy Atoms | 29 |
| Complexity | 689.0 |
Chemical Identifiers
| CAS Number | 6563-87-7 |
|---|---|
| SMILES | CC(=O)OC1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=C(C=C34)C(=O)O)OC(=O)C)C |
| InChIKey | AJVPDNOSAQOXAN-BBHHNLEESA-N |
Product Overview
3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid (CAS 6563-87-7), with molecular formula C23H28O6 and molecular weight 400.19 g/mol. IUPAC: (8R,9S,13S,14S)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid.
Chemical Property Profile of 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid
Property Insights of 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid
The XLogP value of 4.1 indicates that 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid. Following Lipinski's Rule of Five, 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid has 1 hydrogen bond donor(s) and 6 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 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid?
The CAS number of 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid is 6563-87-7.
What is the molecular formula of 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid?
The molecular formula of 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid is C23H28O6.
What is the molecular weight of 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid?
The molecular weight of 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid is 400.19 g/mol.
Where can I buy 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid?
You can request a quote for 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3,17-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.