3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one
TL;DR: 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one (CAS 601-01-4) is a chemical compound with molecular formula C21H34O4 and molecular weight 350.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(3R,5S,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
Also Known As: ALLOTETRAHYDRO S, Substance P, Compound P, Substance P (steroid), ALLO TH 'S'
| Molecular Formula | C21H34O4 |
|---|---|
| Molecular Weight | 350.25 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 77.8 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 350.2457 |
| Heavy Atoms | 25 |
| Complexity | 562.0 |
Chemical Identifiers
| CAS Number | 601-01-4 |
|---|---|
| SMILES | C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O |
| InChIKey | UPTAPIKFKZGAGM-RBBWHVFISA-N |
Product Overview
3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one (CAS 601-01-4), with molecular formula C21H34O4 and molecular weight 350.25 g/mol. IUPAC: 1-[(3R,5S,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.
Chemical Property Profile of 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one
Property Insights of 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one
The XLogP value of 3.6 indicates that 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one. Following Lipinski's Rule of Five, 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one has 3 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 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one?
The CAS number of 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one is 601-01-4.
What is the molecular formula of 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one?
The molecular formula of 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one is C21H34O4.
What is the molecular weight of 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one?
The molecular weight of 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one is 350.25 g/mol.
Where can I buy 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one?
You can request a quote for 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one?
Yes, KEHONG BIO provides custom synthesis services for 3alpha,17,21-Trihydroxy-5alpha-pregnan-20-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.