simpleximacrin
TL;DR: simpleximacrin (CAS 98585-76-3) is a chemical compound with molecular formula C46H56O14 and molecular weight 832.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,4S,5S,6S,7S,9R,10S,11S,12S,13S,15R,22R)-2-(benzoyloxymethyl)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] 4-acetyloxybenzoate
Also Known As: simpleximacrin
| Molecular Formula | C46H56O14 |
|---|---|
| Molecular Weight | 832.37 g/mol |
| LogP | 4.2523 |
| Topological Polar Surface Area | 200.04 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 8 |
| Exact Mass | 832.367 |
| Heavy Atoms | 60 |
| Complexity | 2025.37 |
Chemical Identifiers
| CAS Number | 98585-76-3 |
|---|---|
| SMILES | C[C@@H]1CCCCCC[C@H](C23O[C@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@@]7([C@H]([C@H](C1C7[C@@]5(O2)C(C[C@]4(O3)C(=C)C)COC(=O)C8=CC=CC=C8)C)OC(=O)C9=CC=C(C=C9)OC(=O)C)O)O)CO)O |
Product Overview
simpleximacrin (CAS 98585-76-3), with molecular formula C46H56O14 and molecular weight 832.37 g/mol. IUPAC: [(1R,4S,5S,6S,7S,9R,10S,11S,12S,13S,15R,22R)-2-(benzoyloxymethyl)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] 4-acetyloxybenzoate.
Chemical Property Profile of simpleximacrin
Property Insights of simpleximacrin
The XLogP value of 4.2523 indicates that simpleximacrin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 200.04 Ų indicates high polarity, suggesting simpleximacrin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, simpleximacrin has 4 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of simpleximacrin?
The CAS number of simpleximacrin is 98585-76-3.
What is the molecular formula of simpleximacrin?
The molecular formula of simpleximacrin is C46H56O14.
What is the molecular weight of simpleximacrin?
The molecular weight of simpleximacrin is 832.37 g/mol.
Where can I buy simpleximacrin?
You can request a quote for simpleximacrin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for simpleximacrin?
Yes, KEHONG BIO provides custom synthesis services for simpleximacrin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.