3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one
TL;DR: 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one (CAS 88031-93-0) is a chemical compound with molecular formula C21H29ClO3 and molecular weight 364.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5R,6R,8S,13S,14S)-6-chloro-5,13-dimethyl-17-oxo-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Also Known As: 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one, J2.790.789J, 6-Chloro-5-methyl-17-oxoestr-9-en-3-yl acetate, A-(acetyloxy)-5, A-methyl-6
| Molecular Formula | C21H29ClO3 |
|---|---|
| Molecular Weight | 364.18 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 364.1805 |
| Heavy Atoms | 25 |
| Complexity | 654.0 |
Chemical Identifiers
| CAS Number | 88031-93-0 |
|---|---|
| SMILES | CC(=O)O[C@H]1CCC2=C3CC[C@]4([C@H]([C@@H]3C[C@H]([C@@]2(C1)C)Cl)CCC4=O)C |
| InChIKey | CLXNUVCBDCPVIW-DROYVCBLSA-N |
Product Overview
3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one (CAS 88031-93-0), with molecular formula C21H29ClO3 and molecular weight 364.18 g/mol. IUPAC: [(3S,5R,6R,8S,13S,14S)-6-chloro-5,13-dimethyl-17-oxo-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
Chemical Property Profile of 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one
Property Insights of 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one
The XLogP value of 3.2 indicates that 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one has 0 hydrogen bond donor(s) and 3 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 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one?
The CAS number of 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one is 88031-93-0.
What is the molecular formula of 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one?
The molecular formula of 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one is C21H29ClO3.
What is the molecular weight of 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one?
The molecular weight of 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one is 364.18 g/mol.
Where can I buy 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one?
You can request a quote for 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one?
Yes, KEHONG BIO provides custom synthesis services for 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.