Escin, sodium salt
TL;DR: Escin, sodium salt (CAS 20977-05-3) is a chemical compound with molecular formula C54H84NaO23+ and molecular weight 1123.53 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium (2S,3S,4S,5R,6R)-6-[[(1R,3S,8S,20S)-22-[(3-acetyloxy-2-methylbutanoyl)oxymethyl]-21-hydroxy-8-(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-en-9-yl]oxy]-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Also Known As: Sodium aescinate, Sodium escinate, Escin, sodium salt, Na-Aescinat, SodiumAescinate
| Molecular Formula | C54H84NaO23+ |
|---|---|
| Molecular Weight | 1123.53 g/mol |
| LogP | -3.5817 |
| Topological Polar Surface Area | 356.81 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 14 |
| Exact Mass | 1123.5302 |
| Heavy Atoms | 78 |
| Complexity | 2237.4539 |
Chemical Identifiers
| CAS Number | 20977-05-3 |
|---|---|
| SMILES | CC(C(C)OC(=O)C)C(=O)OCC12[C@H]3C[C@@]4(C(=CCC5C4(CCC6C5(CCC([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)C1CC([C@@H](C2O)O3)(C)C)C.[Na+] |
Product Overview
Escin, sodium salt (CAS 20977-05-3), with molecular formula C54H84NaO23+ and molecular weight 1123.53 g/mol. IUPAC: sodium (2S,3S,4S,5R,6R)-6-[[(1R,3S,8S,20S)-22-[(3-acetyloxy-2-methylbutanoyl)oxymethyl]-21-hydroxy-8-(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-en-9-yl]oxy]-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.
Chemical Property Profile of Escin, sodium salt
Property Insights of Escin, sodium salt
The XLogP value of -3.5817 indicates that Escin, sodium salt is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 356.81 Ų indicates high polarity, suggesting Escin, sodium salt may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Escin, sodium salt has 11 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Escin, sodium salt?
The CAS number of Escin, sodium salt is 20977-05-3.
What is the molecular formula of Escin, sodium salt?
The molecular formula of Escin, sodium salt is C54H84NaO23+.
What is the molecular weight of Escin, sodium salt?
The molecular weight of Escin, sodium salt is 1123.53 g/mol.
Where can I buy Escin, sodium salt?
You can request a quote for Escin, sodium salt directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Escin, sodium salt?
Yes, KEHONG BIO provides custom synthesis services for Escin, sodium salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.