Isoescin IA
TL;DR: Isoescin IA (CAS 219944-46-4) 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)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(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: isoescin Ia, Aescin C, Escin iva, isoescine Ia, isoescin Ib
| 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 | 219944-46-4 |
|---|---|
| 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)COC(=O)C)O |
Product Overview
Isoescin IA (CAS 219944-46-4), 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)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(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 Isoescin IA
Property Insights of Isoescin IA
The XLogP value of -1.3211 indicates that Isoescin 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 Isoescin IA may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Isoescin 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 Isoescin IA?
The CAS number of Isoescin IA is 219944-46-4.
What is the molecular formula of Isoescin IA?
The molecular formula of Isoescin IA is C55H86O24.
What is the molecular weight of Isoescin IA?
The molecular weight of Isoescin IA is 1130.55 g/mol.
Where can I buy Isoescin IA?
You can request a quote for Isoescin IA directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isoescin IA?
Yes, KEHONG BIO provides custom synthesis services for Isoescin IA and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.