3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate
TL;DR: 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate (CAS 84849-15-0) is a chemical compound with molecular formula C27H38O7 and molecular weight 474.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate
Also Known As: 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate, 3beta,5,6beta,10,16-Pentahydroxy-13beta-grayanotoxan-14-yl benzoate, 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 12-benzoate, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-, RefChem:1065854
| Molecular Formula | C27H38O7 |
|---|---|
| Molecular Weight | 474.26 g/mol |
| LogP | 2.033 |
| Topological Polar Surface Area | 127.45 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 474.26175 |
| Heavy Atoms | 34 |
| Complexity | 972.4505 |
Chemical Identifiers
| CAS Number | 84849-15-0 |
|---|---|
| SMILES | C[C@]1(CC23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@H]1C3OC(=O)C5=CC=CC=C5)(C)O)O)O)O |
Product Overview
3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate (CAS 84849-15-0), with molecular formula C27H38O7 and molecular weight 474.26 g/mol. IUPAC: [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate.
Chemical Property Profile of 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate
Property Insights of 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate
The XLogP value of 2.033 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate. The TPSA of 127.45 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate. Following Lipinski's Rule of Five, 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate 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 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate?
The CAS number of 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate is 84849-15-0.
What is the molecular formula of 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate?
The molecular formula of 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate is C27H38O7.
What is the molecular weight of 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate?
The molecular weight of 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate is 474.26 g/mol.
Where can I buy 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate?
You can request a quote for 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.