3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate
TL;DR: 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate (CAS 54781-72-5) is a chemical compound with molecular formula C22H36O7 and molecular weight 412.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3R,4R,6S,8S,9R,10R,14R,16S)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
Also Known As: 6-O-Acetylgrayanotoxin III, 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate, Grayanotoxane-3,5,6,10,14,16-hexol, 6-acetate, (3-beta,6-beta,14R)-, (14S)-3beta,5,10,14,16-Pentahydroxygrayanotoxan-6beta-yl acetate, RefChem:1065841
| Molecular Formula | C22H36O7 |
|---|---|
| Molecular Weight | 412.25 g/mol |
| LogP | 0.7391 |
| Topological Polar Surface Area | 127.45 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 1 |
| Exact Mass | 412.2461 |
| Heavy Atoms | 29 |
| Complexity | 715.94934 |
Chemical Identifiers
| CAS Number | 54781-72-5 |
|---|---|
| SMILES | CC(=O)O[C@@H]1CC23C[C@@](C([C@@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O |
Product Overview
3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate (CAS 54781-72-5), with molecular formula C22H36O7 and molecular weight 412.25 g/mol. IUPAC: [(3R,4R,6S,8S,9R,10R,14R,16S)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate.
Chemical Property Profile of 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate
Property Insights of 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate
The XLogP value of 0.7391 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate. The TPSA of 127.45 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate. Following Lipinski's Rule of Five, 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate has 5 hydrogen bond donor(s) and 7 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 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate?
The CAS number of 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate is 54781-72-5.
What is the molecular formula of 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate?
The molecular formula of 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate is C22H36O7.
What is the molecular weight of 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate?
The molecular weight of 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate is 412.25 g/mol.
Where can I buy 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate?
You can request a quote for 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate?
Yes, KEHONG BIO provides custom synthesis services for 3,5,10,14,16-Pentahydroxygrayanotoxan-6-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.