5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate
TL;DR: 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate (CAS 4229-69-0) is a chemical compound with molecular formula C21H30BrO5- and molecular weight 441.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate
Also Known As: 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate
| Molecular Formula | C21H30BrO5- |
|---|---|
| Molecular Weight | 441.13 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 97.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 441.12766 |
| Heavy Atoms | 27 |
| Complexity | 676.0 |
Chemical Identifiers
| CAS Number | 4229-69-0 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(C4([C@@]3(CCC(C4)(CC(=O)[O-])O)C)Br)O |
| InChIKey | VOKTUTPBFBJKGL-SLUCZTLLSA-M |
Product Overview
5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate (CAS 4229-69-0), with molecular formula C21H30BrO5- and molecular weight 441.13 g/mol. IUPAC: 2-[(8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate.
Chemical Property Profile of 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate
Property Insights of 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate
The XLogP value of 3.4 indicates that 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate. Following Lipinski's Rule of Five, 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate 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 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate?
The CAS number of 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate is 4229-69-0.
What is the molecular formula of 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate?
The molecular formula of 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate is C21H30BrO5-.
What is the molecular weight of 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate?
The molecular weight of 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate is 441.13 g/mol.
Where can I buy 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate?
You can request a quote for 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate?
Yes, KEHONG BIO provides custom synthesis services for 5-Bromo-3,6-dihydroxyandrostan-17-one-3-acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.