3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate
TL;DR: 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate (CAS 77518-53-7) is a chemical compound with molecular formula C28H36O8 and molecular weight 500.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,7R,9R,10R,12R,13S,14R)-17-acetyl-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
Also Known As: Dexetozoline, 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate, (8xi,17xi)-3beta,7alpha,8,14,17-Pentahydroxy-20-oxo-14beta-pregn-5-en-12beta-yl benzoate, [(3S,7R,9R,10R,12R,13S,14R)-17-acetyl-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
| Molecular Formula | C28H36O8 |
|---|---|
| Molecular Weight | 500.24 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 145.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 500.24103 |
| Heavy Atoms | 36 |
| Complexity | 973.0 |
Chemical Identifiers
| CAS Number | 77518-53-7 |
|---|---|
| SMILES | CC(=O)C1(CC[C@]2([C@@]1([C@@H](C[C@H]3C2([C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)OC(=O)C5=CC=CC=C5)C)O)O |
| InChIKey | AJLZWRKTLUBTIS-ZNXROXEOSA-N |
Product Overview
3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate (CAS 77518-53-7), with molecular formula C28H36O8 and molecular weight 500.24 g/mol. IUPAC: [(3S,7R,9R,10R,12R,13S,14R)-17-acetyl-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate.
Chemical Property Profile of 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate
Property Insights of 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate. The TPSA of 145.0 Ų indicates high polarity, suggesting 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate has 5 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate?
The CAS number of 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate is 77518-53-7.
What is the molecular formula of 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate?
The molecular formula of 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate is C28H36O8.
What is the molecular weight of 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate?
The molecular weight of 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate is 500.24 g/mol.
Where can I buy 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate?
You can request a quote for 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3,7,8,14,17-Pentahydroxy-20-oxopregn-5-en-12-yl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.