Toonacilin
TL;DR: Toonacilin (CAS 66610-71-7) is a chemical compound with molecular formula C31H38O9 and molecular weight 554.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
Also Known As: Toonacilin, J1.062.885G, methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate, (1aR,3S,3aR,4R,5S,6R,7aS)-3-(Furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylideneoctahydroindeno[1,7a-b]oxirene-4,5-diyl diacetate, 14beta,15beta-Epoxy-11alpha,12alpha-diacetoxy-3-oxo-8-demethyl-6,7-secomeliacane-1,7-diene-6-carboxylic acid methyl ester
| Molecular Formula | C31H38O9 |
|---|---|
| Molecular Weight | 554.25 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 122.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 554.2516 |
| Heavy Atoms | 40 |
| Complexity | 1170.0 |
Chemical Identifiers
| CAS Number | 66610-71-7 |
|---|---|
| SMILES | CC(=O)O[C@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C |
| InChIKey | RRBQYKQIAKFGIS-AMVRVENBSA-N |
Product Overview
Toonacilin (CAS 66610-71-7), with molecular formula C31H38O9 and molecular weight 554.25 g/mol. IUPAC: methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate.
Chemical Property Profile of Toonacilin
Property Insights of Toonacilin
The XLogP value of 3.0 indicates that Toonacilin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 122.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Toonacilin. Following Lipinski's Rule of Five, Toonacilin has 0 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Toonacilin?
The CAS number of Toonacilin is 66610-71-7.
What is the molecular formula of Toonacilin?
The molecular formula of Toonacilin is C31H38O9.
What is the molecular weight of Toonacilin?
The molecular weight of Toonacilin is 554.25 g/mol.
Where can I buy Toonacilin?
You can request a quote for Toonacilin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Toonacilin?
Yes, KEHONG BIO provides custom synthesis services for Toonacilin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.