3.beta.,20-dione
TL;DR: 3.beta.,20-dione (CAS 20703-79-1) is a chemical compound with molecular formula C21H31BrO4 and molecular weight 426.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,5S,8S,9S,10S,13S,14S,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Also Known As: 3.beta.,20-dione, KST-1A2990, (3, A,5, A)-21-bromo-3,17-dihydroxypregnane-11,20-dione
| Molecular Formula | C21H31BrO4 |
|---|---|
| Molecular Weight | 426.14 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 426.14056 |
| Heavy Atoms | 26 |
| Complexity | 636.0 |
Chemical Identifiers
| CAS Number | 20703-79-1 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CBr)O)C)O |
| InChIKey | BLFXEDOPIAAGFB-SDYDLROXSA-N |
Product Overview
3.beta.,20-dione (CAS 20703-79-1), with molecular formula C21H31BrO4 and molecular weight 426.14 g/mol. IUPAC: (3S,5S,8S,9S,10S,13S,14S,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.
Chemical Property Profile of 3.beta.,20-dione
Property Insights of 3.beta.,20-dione
The XLogP value of 3.1 indicates that 3.beta.,20-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3.beta.,20-dione. Following Lipinski's Rule of Five, 3.beta.,20-dione has 2 hydrogen bond donor(s) and 4 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.beta.,20-dione?
The CAS number of 3.beta.,20-dione is 20703-79-1.
What is the molecular formula of 3.beta.,20-dione?
The molecular formula of 3.beta.,20-dione is C21H31BrO4.
What is the molecular weight of 3.beta.,20-dione?
The molecular weight of 3.beta.,20-dione is 426.14 g/mol.
Where can I buy 3.beta.,20-dione?
You can request a quote for 3.beta.,20-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3.beta.,20-dione?
Yes, KEHONG BIO provides custom synthesis services for 3.beta.,20-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.