Escin
TL;DR: Escin (CAS 26339-90-2) is a chemical compound with molecular formula C55H86O24 and molecular weight 1130.55 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,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, escin Ib, ?-escin, (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,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
| Molecular Formula | C55H86O24 |
|---|---|
| Molecular Weight | 1130.55 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 388.0 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 24 |
| Rotatable Bonds | 16 |
| Exact Mass | 1130.5509 |
| Heavy Atoms | 79 |
| Complexity | 2300.0 |
Chemical Identifiers
| CAS Number | 26339-90-2 |
|---|---|
| SMILES | CC=C(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([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)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C |
| InChIKey | AXNVHPCVMSNXNP-FDGZCRRKSA-N |
Product Overview
Escin (CAS 26339-90-2), with molecular formula C55H86O24 and molecular weight 1130.55 g/mol. IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,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 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Escin. The TPSA of 388.0 Ų indicates high polarity, suggesting Escin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Escin has 13 hydrogen bond donor(s) and 24 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 26339-90-2.
What is the molecular formula of Escin?
The molecular formula of Escin is C55H86O24.
What is the molecular weight of Escin?
The molecular weight of Escin is 1130.55 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.