Estrane-3,17-dione
TL;DR: Estrane-3,17-dione (CAS 5696-58-2) is a chemical compound with molecular formula C18H26O2 and molecular weight 274.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
Also Known As: Estrane-3,17-dione, (8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione, (3aS,3bR,9aS,9bR,11aS)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-dione, ESR
| Molecular Formula | C18H26O2 |
|---|---|
| Molecular Weight | 274.19 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 274.19327 |
| Heavy Atoms | 20 |
| Complexity | 454.0 |
Chemical Identifiers
| CAS Number | 5696-58-2 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4[C@@H]3CCC(=O)C4 |
| InChIKey | CRDKSBHJIGNEOH-LJRKRDDSSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Estrane-3,17-dione (CAS 5696-58-2), with molecular formula C18H26O2 and molecular weight 274.19 g/mol. IUPAC: (8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione.
Chemical Property Profile of Estrane-3,17-dione
Property Insights of Estrane-3,17-dione
The XLogP value of 3.2 indicates that Estrane-3,17-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 34.1 Ų, Estrane-3,17-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Estrane-3,17-dione has 0 hydrogen bond donor(s) and 2 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 Estrane-3,17-dione?
The CAS number of Estrane-3,17-dione is 5696-58-2.
What is the molecular formula of Estrane-3,17-dione?
The molecular formula of Estrane-3,17-dione is C18H26O2.
What is the molecular weight of Estrane-3,17-dione?
The molecular weight of Estrane-3,17-dione is 274.19 g/mol.
Where can I buy Estrane-3,17-dione?
You can request a quote for Estrane-3,17-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Estrane-3,17-dione?
Yes, KEHONG BIO provides custom synthesis services for Estrane-3,17-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.