Estr-9-en-3-one
TL;DR: Estr-9-en-3-one (CAS 84371-64-2) is a chemical compound with molecular formula C31H41NO4 and molecular weight 491.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
11'-[4-(dimethylamino)phenyl]-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
Also Known As: Estr-9-en-3-one, (5R,11R,13S,14S,17S)-11-[4-(Dimethylamino)phenyl]-13-methyl-17-(1 -propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrospiro[cyc lopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-5,17(4H)-diol, 11'-(4-dimethylaminophenyl)-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol, 11beta-[(4-N,N-dimethylamino)phenyl)]-17Alpha-(propyn-1-ynyl)-3,3-ethylendioxy-estra-9-en-5Alpha,17beta-diol
| Molecular Formula | C31H41NO4 |
|---|---|
| Molecular Weight | 491.30 g/mol |
| LogP | 4.7753 |
| Topological Polar Surface Area | 62.16 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 491.30356 |
| Heavy Atoms | 36 |
| Complexity | 1123.47 |
Chemical Identifiers
| CAS Number | 84371-64-2 |
|---|---|
| SMILES | CC#CC1(CCC2C1(CC(C3=C4CCC5(CC4(CCC23)O)OCCO5)C6=CC=C(C=C6)N(C)C)C)O |
Product Overview
Estr-9-en-3-one (CAS 84371-64-2), with molecular formula C31H41NO4 and molecular weight 491.30 g/mol. IUPAC: 11'-[4-(dimethylamino)phenyl]-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.
Chemical Property Profile of Estr-9-en-3-one
Property Insights of Estr-9-en-3-one
The XLogP value of 4.7753 indicates that Estr-9-en-3-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.16 Ų falls within the moderate polarity range, balancing permeability and solubility for Estr-9-en-3-one. Following Lipinski's Rule of Five, Estr-9-en-3-one has 2 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 Estr-9-en-3-one?
The CAS number of Estr-9-en-3-one is 84371-64-2.
What is the molecular formula of Estr-9-en-3-one?
The molecular formula of Estr-9-en-3-one is C31H41NO4.
What is the molecular weight of Estr-9-en-3-one?
The molecular weight of Estr-9-en-3-one is 491.30 g/mol.
Where can I buy Estr-9-en-3-one?
You can request a quote for Estr-9-en-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Estr-9-en-3-one?
Yes, KEHONG BIO provides custom synthesis services for Estr-9-en-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.