Scopadulin
TL;DR: Scopadulin (CAS 129058-58-8) is a chemical compound with molecular formula C27H38O5 and molecular weight 442.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2S,6R,7R,8R,10R,12R,13R)-6-(dihydroxymethyl)-13-hydroxy-2,6,13-trimethyl-8-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] benzoate
Also Known As: Scopadulin, KST-1A1046, (dihydroxymethyl-hydroxy-trimethyl-[?]yl) benzoate, (4r,4ar,5r,6ar,8r,9r,11as,11bs)-4-(dihydroxymethyl)-9-hydroxy-4,9,11b-trimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalen-5-yl benzoate, 8,11a-Methano-11aH-cyclohepta[a]naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-9-hydroxy-4,9,11b-trimethyl-, (4R,4aR,6aR,8R,9R,11aS,11bS)-
| Molecular Formula | C27H38O5 |
|---|---|
| Molecular Weight | 442.27 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 87.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 442.2719 |
| Heavy Atoms | 32 |
| Complexity | 746.0 |
Chemical Identifiers
| CAS Number | 129058-58-8 |
|---|---|
| SMILES | C[C@]1(CC[C@]23C[C@H]1C[C@@H]2C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)C(O)O)C)OC(=O)C5=CC=CC=C5)O |
| InChIKey | DNNPAHHOMCPOLY-BDHNHABWSA-N |
Product Overview
Scopadulin (CAS 129058-58-8), with molecular formula C27H38O5 and molecular weight 442.27 g/mol. IUPAC: [(1S,2S,6R,7R,8R,10R,12R,13R)-6-(dihydroxymethyl)-13-hydroxy-2,6,13-trimethyl-8-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] benzoate.
Chemical Property Profile of Scopadulin
Property Insights of Scopadulin
The XLogP value of 4.7 indicates that Scopadulin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Scopadulin. Following Lipinski's Rule of Five, Scopadulin has 3 hydrogen bond donor(s) and 5 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 Scopadulin?
The CAS number of Scopadulin is 129058-58-8.
What is the molecular formula of Scopadulin?
The molecular formula of Scopadulin is C27H38O5.
What is the molecular weight of Scopadulin?
The molecular weight of Scopadulin is 442.27 g/mol.
Where can I buy Scopadulin?
You can request a quote for Scopadulin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Scopadulin?
Yes, KEHONG BIO provides custom synthesis services for Scopadulin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.