3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate
TL;DR: 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate (CAS 84849-09-2) is a chemical compound with molecular formula C24H40O7 and molecular weight 440.28 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)-3,4,6,10,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] butanoate
Also Known As: 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate, 3beta,5,6beta,9,16-Pentahydroxy-13beta-grayanotoxan-14-yl butanoate, 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 12-butyrate, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-, RefChem:1074286
| Molecular Formula | C24H40O7 |
|---|---|
| Molecular Weight | 440.28 g/mol |
| LogP | 1.5193 |
| Topological Polar Surface Area | 127.45 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 440.2774 |
| Heavy Atoms | 31 |
| Complexity | 750.20984 |
Chemical Identifiers
| CAS Number | 84849-09-2 |
|---|---|
| SMILES | CCCC(=O)OC1[C@@H]2CC[C@@]3(C1(C[C@H]([C@]4([C@H]([C@H]3C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O)O |
Product Overview
3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate (CAS 84849-09-2), with molecular formula C24H40O7 and molecular weight 440.28 g/mol. IUPAC: [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,10,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] butanoate.
Chemical Property Profile of 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate
Property Insights of 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate
The XLogP value of 1.5193 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate. The TPSA of 127.45 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate. Following Lipinski's Rule of Five, 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate 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 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate?
The CAS number of 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate is 84849-09-2.
What is the molecular formula of 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate?
The molecular formula of 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate is C24H40O7.
What is the molecular weight of 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate?
The molecular weight of 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate is 440.28 g/mol.
Where can I buy 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate?
You can request a quote for 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate?
Yes, KEHONG BIO provides custom synthesis services for 3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.