Escin
TL;DR: Escin (CAS 6805-41-0) is a chemical compound with molecular formula C110H172O48 and molecular weight 2261.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Also Known As: Escin
| Molecular Formula | C110H172O48 |
|---|---|
| Molecular Weight | 2261.10 g/mol |
| LogP | -2.64 |
| Topological Polar Surface Area | 776.0 Ų |
| Hydrogen Bond Donors | 26 |
| Hydrogen Bond Acceptors | 48 |
| Rotatable Bonds | 32 |
| Exact Mass | 2262.1052 |
| Heavy Atoms | 158 |
| Complexity | 2300.0 |
Chemical Identifiers
| CAS Number | 6805-41-0 |
|---|---|
| SMILES | CC=C(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C.CC=C(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C |
| InChIKey | YFESOSRPNPYODN-DAGZNWJCSA-N |
Product Overview
Escin (CAS 6805-41-0), with molecular formula C110H172O48 and molecular weight 2261.10 g/mol. IUPAC: (2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid.
Chemical Property Profile of Escin
Property Insights of Escin
The XLogP value of -2.64 indicates that Escin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 776.0 Ų indicates high polarity, suggesting Escin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Escin has 26 hydrogen bond donor(s) and 48 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Escin?
The CAS number of Escin is 6805-41-0.
What is the molecular formula of Escin?
The molecular formula of Escin is C110H172O48.
What is the molecular weight of Escin?
The molecular weight of Escin is 2261.10 g/mol.
Where can I buy Escin?
You can request a quote for Escin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Escin?
Yes, KEHONG BIO provides custom synthesis services for Escin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.