Obacunone
TL;DR: Obacunone (CAS 751-03-1) is a chemical compound with molecular formula C26H30O7 and molecular weight 454.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
Also Known As: Obacunone, OBACUNON, Casimirolide, Obakunone, Tricoccin S3
| Molecular Formula | C26H30O7 |
|---|---|
| Molecular Weight | 454.20 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 95.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 1 |
| Exact Mass | 454.19916 |
| Heavy Atoms | 33 |
| Complexity | 985.0 |
Chemical Identifiers
| CAS Number | 751-03-1 |
|---|---|
| SMILES | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C |
| InChIKey | MAYJEFRPIKEYBL-OASIGRBWSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Obacunone (CAS 751-03-1), with molecular formula C26H30O7 and molecular weight 454.20 g/mol. IUPAC: (1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione.
Chemical Property Profile of Obacunone
Property Insights of Obacunone
The XLogP value of 3.2 indicates that Obacunone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Obacunone. Following Lipinski's Rule of Five, Obacunone has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Obacunone?
The CAS number of Obacunone is 751-03-1.
What is the molecular formula of Obacunone?
The molecular formula of Obacunone is C26H30O7.
What is the molecular weight of Obacunone?
The molecular weight of Obacunone is 454.20 g/mol.
Where can I buy Obacunone?
You can request a quote for Obacunone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Obacunone?
Yes, KEHONG BIO provides custom synthesis services for Obacunone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.