Escin Ia
TL;DR: Escin Ia (CAS 66795-86-6) 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-[(E)-2-methylbut-2-enoyl]oxy-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 Ia, Aescin A, escin Ib, alpha-Escin, beta-Escin
| Molecular Formula | C55H86O24 |
|---|---|
| Molecular Weight | 1130.55 g/mol |
| LogP | -1.3211 |
| Topological Polar Surface Area | 388.04 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 14 |
| Exact Mass | 1130.5509 |
| Heavy Atoms | 79 |
| Complexity | 2293.5833 |
Chemical Identifiers
| CAS Number | 66795-86-6 |
|---|---|
| SMILES | C/C=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 |
Product Overview
Escin Ia (CAS 66795-86-6), 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-[(E)-2-methylbut-2-enoyl]oxy-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 Ia
Property Insights of Escin Ia
The XLogP value of -1.3211 indicates that Escin Ia is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 388.04 Ų indicates high polarity, suggesting Escin Ia may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Escin Ia has 13 hydrogen bond donor(s) and 23 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Escin Ia?
The CAS number of Escin Ia is 66795-86-6.
What is the molecular formula of Escin Ia?
The molecular formula of Escin Ia is C55H86O24.
What is the molecular weight of Escin Ia?
The molecular weight of Escin Ia is 1130.55 g/mol.
Where can I buy Escin Ia?
You can request a quote for Escin Ia directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Escin Ia?
Yes, KEHONG BIO provides custom synthesis services for Escin Ia and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.