Simplexin, 22,23,24,25-tetradehydro-
TL;DR: Simplexin, 22,23,24,25-tetradehydro- (CAS 52306-12-4) 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.
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, Excoecaria Toxin, Simplexin, 22,23,24,25-tetradehydro-, Simplexin,23,24,25-tetradehydro-, B678021-K216
| 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 | 52306-12-4 |
|---|---|
| SMILES | CCCCC/C=C/C=C/C12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO |
Product Overview
Simplexin, 22,23,24,25-tetradehydro- (CAS 52306-12-4), with molecular formula C30H40O8 and molecular weight 528.27 g/mol. IUPAC: 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 Simplexin, 22,23,24,25-tetradehydro-
Property Insights of Simplexin, 22,23,24,25-tetradehydro-
The XLogP value of 2.8689 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Simplexin, 22,23,24,25-tetradehydro-. The TPSA of 117.98 Ų falls within the moderate polarity range, balancing permeability and solubility for Simplexin, 22,23,24,25-tetradehydro-. Following Lipinski's Rule of Five, Simplexin, 22,23,24,25-tetradehydro- 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 Simplexin, 22,23,24,25-tetradehydro-?
The CAS number of Simplexin, 22,23,24,25-tetradehydro- is 52306-12-4.
What is the molecular formula of Simplexin, 22,23,24,25-tetradehydro-?
The molecular formula of Simplexin, 22,23,24,25-tetradehydro- is C30H40O8.
What is the molecular weight of Simplexin, 22,23,24,25-tetradehydro-?
The molecular weight of Simplexin, 22,23,24,25-tetradehydro- is 528.27 g/mol.
Where can I buy Simplexin, 22,23,24,25-tetradehydro-?
You can request a quote for Simplexin, 22,23,24,25-tetradehydro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Simplexin, 22,23,24,25-tetradehydro-?
Yes, KEHONG BIO provides custom synthesis services for Simplexin, 22,23,24,25-tetradehydro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.