Excoecariatoxin
TL;DR: Excoecariatoxin (CAS 92219-48-2) is a chemical compound with molecular formula C30H40O8 and molecular weight 528.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Also Known As: Excoecariatoxin, Terpenoid EA-I, 22,23,24,25-Tetradehydro-simplexin, Simplexin, 22,23,24,25-tetradehydro-, (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
| Molecular Formula | C30H40O8 |
|---|---|
| Molecular Weight | 528.27 g/mol |
| LogP | 2.8689 |
| Topological Polar Surface Area | 117.98 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 528.27234 |
| Heavy Atoms | 38 |
| Complexity | 1143.0745 |
Chemical Identifiers
| CAS Number | 92219-48-2 |
|---|---|
| SMILES | CCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO |
Product Overview
Excoecariatoxin (CAS 92219-48-2), with molecular formula C30H40O8 and molecular weight 528.27 g/mol. IUPAC: (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one.
Chemical Property Profile of Excoecariatoxin
Property Insights of Excoecariatoxin
The XLogP value of 2.8689 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Excoecariatoxin. The TPSA of 117.98 Ų falls within the moderate polarity range, balancing permeability and solubility for Excoecariatoxin. Following Lipinski's Rule of Five, Excoecariatoxin has 3 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 Excoecariatoxin?
The CAS number of Excoecariatoxin is 92219-48-2.
What is the molecular formula of Excoecariatoxin?
The molecular formula of Excoecariatoxin is C30H40O8.
What is the molecular weight of Excoecariatoxin?
The molecular weight of Excoecariatoxin is 528.27 g/mol.
Where can I buy Excoecariatoxin?
You can request a quote for Excoecariatoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Excoecariatoxin?
Yes, KEHONG BIO provides custom synthesis services for Excoecariatoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.