Scabraside
TL;DR: Scabraside (CAS 87686-79-1) is a chemical compound with molecular formula C40H44O20 and molecular weight 844.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4S,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-benzoyloxyoxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Also Known As: Scabraside, Gentiopicrin, Scabroside, [(2R,3R,4S,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-benzoyloxyoxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate, 1H,3H-Pyrano(3,4-c)pyran-1-one, 6-((3,6-di-O-acetyl-2-O-benzoyl-4-O-(3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-5-ethenyl-4,4a,5,6-tetrahydro-, (4aS,5R,6S)-
| Molecular Formula | C40H44O20 |
|---|---|
| Molecular Weight | 844.24 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 279.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 20 |
| Rotatable Bonds | 17 |
| Exact Mass | 844.2426 |
| Heavy Atoms | 60 |
| Complexity | 1580.0 |
Chemical Identifiers
| CAS Number | 87686-79-1 |
|---|---|
| SMILES | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| InChIKey | SABFJVXXJPRXKP-CFWZQYDDSA-N |
Product Overview
Scabraside (CAS 87686-79-1), with molecular formula C40H44O20 and molecular weight 844.24 g/mol. IUPAC: [(2R,3R,4S,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-benzoyloxyoxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
Chemical Property Profile of Scabraside
Property Insights of Scabraside
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Scabraside. The TPSA of 279.0 Ų indicates high polarity, suggesting Scabraside may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Scabraside has 5 hydrogen bond donor(s) and 20 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Scabraside?
The CAS number of Scabraside is 87686-79-1.
What is the molecular formula of Scabraside?
The molecular formula of Scabraside is C40H44O20.
What is the molecular weight of Scabraside?
The molecular weight of Scabraside is 844.24 g/mol.
Where can I buy Scabraside?
You can request a quote for Scabraside directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Scabraside?
Yes, KEHONG BIO provides custom synthesis services for Scabraside and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.