5alpha-Pregnan-3beta,20beta-diol disulfate
TL;DR: 5alpha-Pregnan-3beta,20beta-diol disulfate (CAS 106300-16-7) is a chemical compound with molecular formula C21H36O8S2 and molecular weight 480.19 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)-10,13-dimethyl-17-[(1R)-1-sulfooxyethyl]-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 disulfate, Pregnane-3,20-diol 3,20-disulfate, [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-sulfooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate, [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-sulooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulate
| Molecular Formula | C21H36O8S2 |
|---|---|
| Molecular Weight | 480.19 g/mol |
| LogP | 4.0412 |
| Topological Polar Surface Area | 127.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 480.18515 |
| Heavy Atoms | 31 |
| Complexity | 902.3405 |
Chemical Identifiers
| CAS Number | 106300-16-7 |
|---|---|
| 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)OS(=O)(=O)O |
Product Overview
5alpha-Pregnan-3beta,20beta-diol disulfate (CAS 106300-16-7), with molecular formula C21H36O8S2 and molecular weight 480.19 g/mol. IUPAC: [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-sulfooxyethyl]-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 disulfate
Property Insights of 5alpha-Pregnan-3beta,20beta-diol disulfate
The XLogP value of 4.0412 indicates that 5alpha-Pregnan-3beta,20beta-diol disulfate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 127.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 5alpha-Pregnan-3beta,20beta-diol disulfate. Following Lipinski's Rule of Five, 5alpha-Pregnan-3beta,20beta-diol disulfate has 2 hydrogen bond donor(s) and 6 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 disulfate?
The CAS number of 5alpha-Pregnan-3beta,20beta-diol disulfate is 106300-16-7.
What is the molecular formula of 5alpha-Pregnan-3beta,20beta-diol disulfate?
The molecular formula of 5alpha-Pregnan-3beta,20beta-diol disulfate is C21H36O8S2.
What is the molecular weight of 5alpha-Pregnan-3beta,20beta-diol disulfate?
The molecular weight of 5alpha-Pregnan-3beta,20beta-diol disulfate is 480.19 g/mol.
Where can I buy 5alpha-Pregnan-3beta,20beta-diol disulfate?
You can request a quote for 5alpha-Pregnan-3beta,20beta-diol disulfate 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 disulfate?
Yes, KEHONG BIO provides custom synthesis services for 5alpha-Pregnan-3beta,20beta-diol disulfate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.