5alpha-Pregnan-3beta,20beta-diol 3-sulfate
TL;DR: 5alpha-Pregnan-3beta,20beta-diol 3-sulfate (CAS 64997-50-8) is a chemical compound with molecular formula C21H36O5S and molecular weight 400.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Also Known As: 5alpha-Pregnan-3beta,20beta-diol 3-sulfate, 5alpha-Pregnane-3beta,20alpha-diol 3-sulfate
| Molecular Formula | C21H36O5S |
|---|---|
| Molecular Weight | 400.23 g/mol |
| LogP | 4.2141 |
| Topological Polar Surface Area | 83.83 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 400.22833 |
| Heavy Atoms | 27 |
| Complexity | 676.05945 |
Chemical Identifiers
| CAS Number | 64997-50-8 |
|---|---|
| SMILES | C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C)O |
Product Overview
5alpha-Pregnan-3beta,20beta-diol 3-sulfate (CAS 64997-50-8), with molecular formula C21H36O5S and molecular weight 400.23 g/mol. IUPAC: [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
Chemical Property Profile of 5alpha-Pregnan-3beta,20beta-diol 3-sulfate
Property Insights of 5alpha-Pregnan-3beta,20beta-diol 3-sulfate
The XLogP value of 4.2141 indicates that 5alpha-Pregnan-3beta,20beta-diol 3-sulfate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.83 Ų falls within the moderate polarity range, balancing permeability and solubility for 5alpha-Pregnan-3beta,20beta-diol 3-sulfate. Following Lipinski's Rule of Five, 5alpha-Pregnan-3beta,20beta-diol 3-sulfate 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 5alpha-Pregnan-3beta,20beta-diol 3-sulfate?
The CAS number of 5alpha-Pregnan-3beta,20beta-diol 3-sulfate is 64997-50-8.
What is the molecular formula of 5alpha-Pregnan-3beta,20beta-diol 3-sulfate?
The molecular formula of 5alpha-Pregnan-3beta,20beta-diol 3-sulfate is C21H36O5S.
What is the molecular weight of 5alpha-Pregnan-3beta,20beta-diol 3-sulfate?
The molecular weight of 5alpha-Pregnan-3beta,20beta-diol 3-sulfate is 400.23 g/mol.
Where can I buy 5alpha-Pregnan-3beta,20beta-diol 3-sulfate?
You can request a quote for 5alpha-Pregnan-3beta,20beta-diol 3-sulfate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5alpha-Pregnan-3beta,20beta-diol 3-sulfate?
Yes, KEHONG BIO provides custom synthesis services for 5alpha-Pregnan-3beta,20beta-diol 3-sulfate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.