3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one
TL;DR: 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one (CAS 42979-83-9) is a chemical compound with molecular formula C18H20N2O6 and molecular weight 360.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Also Known As: 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one, J2.457.230G, 2,4-Dinitro-3-hydroxyestra-1,3,5(10)-triene-17-one, 2,4-dinitro-3-diethylamino-6-trifluoromethylchlorobenzene, (8R,9S,13S,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
| Molecular Formula | C18H20N2O6 |
|---|---|
| Molecular Weight | 360.13 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 129.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 0 |
| Exact Mass | 360.13214 |
| Heavy Atoms | 26 |
| Complexity | 643.0 |
Chemical Identifiers
| CAS Number | 42979-83-9 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C(C(=C(C=C34)[N+](=O)[O-])O)[N+](=O)[O-] |
| InChIKey | OUTYSJWUIGIGQH-HIONPOMWSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one (CAS 42979-83-9), with molecular formula C18H20N2O6 and molecular weight 360.13 g/mol. IUPAC: (8R,9S,13S,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
Chemical Property Profile of 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one
Property Insights of 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one
The XLogP value of 3.3 indicates that 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 129.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one. Following Lipinski's Rule of Five, 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one 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-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one?
The CAS number of 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one is 42979-83-9.
What is the molecular formula of 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one?
The molecular formula of 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one is C18H20N2O6.
What is the molecular weight of 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one?
The molecular weight of 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one is 360.13 g/mol.
Where can I buy 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one?
You can request a quote for 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one?
Yes, KEHONG BIO provides custom synthesis services for 3-hydroxy-2,4-dinitroestra-1(10),2,4-trien-17-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.