Hydrallostane 21-tert-butylacetate
TL;DR: Hydrallostane 21-tert-butylacetate (CAS 6623-24-1) is a chemical compound with molecular formula C27H42O6 and molecular weight 462.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-[(5S,8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3,3-dimethylbutanoate
Also Known As: Hydrallostane 21-tert-butylacetate, 5.alpha.-Pregnane-3, 11.beta.,17,21-trihydroxy-, 21-(3,3-dimethylbutyrate), A-pregnane-3,20-dione, 11, A,17,21-trihydroxy-, 21-(3,3-dimethylbutyrate), Pregnane-3, 21-[(3,3-dimethyl-1-oxobutyl)oxy]-11,17-dihydroxy-, (5.alpha.,11.beta.)-
| Molecular Formula | C27H42O6 |
|---|---|
| Molecular Weight | 462.30 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 462.29813 |
| Heavy Atoms | 33 |
| Complexity | 829.0 |
Chemical Identifiers
| CAS Number | 6623-24-1 |
|---|---|
| SMILES | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CC(C)(C)C)O)C)O |
| InChIKey | YKFQYPABWRUAQC-XKQVMOMDSA-N |
Product Overview
Hydrallostane 21-tert-butylacetate (CAS 6623-24-1), with molecular formula C27H42O6 and molecular weight 462.30 g/mol. IUPAC: [2-[(5S,8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3,3-dimethylbutanoate.
Chemical Property Profile of Hydrallostane 21-tert-butylacetate
Property Insights of Hydrallostane 21-tert-butylacetate
The XLogP value of 3.7 indicates that Hydrallostane 21-tert-butylacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Hydrallostane 21-tert-butylacetate. Following Lipinski's Rule of Five, Hydrallostane 21-tert-butylacetate 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 Hydrallostane 21-tert-butylacetate?
The CAS number of Hydrallostane 21-tert-butylacetate is 6623-24-1.
What is the molecular formula of Hydrallostane 21-tert-butylacetate?
The molecular formula of Hydrallostane 21-tert-butylacetate is C27H42O6.
What is the molecular weight of Hydrallostane 21-tert-butylacetate?
The molecular weight of Hydrallostane 21-tert-butylacetate is 462.30 g/mol.
Where can I buy Hydrallostane 21-tert-butylacetate?
You can request a quote for Hydrallostane 21-tert-butylacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hydrallostane 21-tert-butylacetate?
Yes, KEHONG BIO provides custom synthesis services for Hydrallostane 21-tert-butylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.