Simplexin
TL;DR: Simplexin (CAS 1404-62-2) is a chemical compound with molecular formula C30H44O8 and molecular weight 532.30 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,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-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: Simplexin, Wikstrotoxin D, Pimelea factor P1, Daphnopsis factor R3, KST-1A1373
| Molecular Formula | C30H44O8 |
|---|---|
| Molecular Weight | 532.30 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 532.3036 |
| Heavy Atoms | 38 |
| Complexity | 1060.0 |
Chemical Identifiers
| CAS Number | 1404-62-2 |
|---|---|
| SMILES | CCCCCCCCC[C@]12O[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 |
| InChIKey | JAQJQYMDHBSCKO-JDVVNZBPSA-N |
Product Overview
Simplexin (CAS 1404-62-2), with molecular formula C30H44O8 and molecular weight 532.30 g/mol. IUPAC: (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-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
Property Insights of Simplexin
The XLogP value of 4.5 indicates that Simplexin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Simplexin. Following Lipinski's Rule of Five, Simplexin 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?
The CAS number of Simplexin is 1404-62-2.
What is the molecular formula of Simplexin?
The molecular formula of Simplexin is C30H44O8.
What is the molecular weight of Simplexin?
The molecular weight of Simplexin is 532.30 g/mol.
Where can I buy Simplexin?
You can request a quote for Simplexin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Simplexin?
Yes, KEHONG BIO provides custom synthesis services for Simplexin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.