Beta-Escin, beta-Reparil, beta-Aescinu
TL;DR: Beta-Escin, beta-Reparil, beta-Aescinu (CAS 11072-93-8) 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-[[(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-[(Z)-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;(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,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: beta-Escin, Escin, beta-Aescusan, beta-Reparil, beta-Aescin
| Molecular Formula | C110H172O48 |
|---|---|
| Molecular Weight | 2261.10 g/mol |
| LogP | -2.6422 |
| Topological Polar Surface Area | 776.08 Ų |
| Hydrogen Bond Donors | 26 |
| Hydrogen Bond Acceptors | 46 |
| Rotatable Bonds | 28 |
| Exact Mass | 2261.1018 |
| Heavy Atoms | 158 |
| Complexity | 4897.1665 |
Chemical Identifiers
| CAS Number | 11072-93-8 |
|---|---|
| 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.C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[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)C2CC1(C)C)C)O)CO)OC(=O)C |
Product Overview
Beta-Escin, beta-Reparil, beta-Aescinu (CAS 11072-93-8), with molecular formula C110H172O48 and molecular weight 2261.10 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-[(Z)-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;(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,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 Beta-Escin, beta-Reparil, beta-Aescinu
Property Insights of Beta-Escin, beta-Reparil, beta-Aescinu
The XLogP value of -2.6422 indicates that Beta-Escin, beta-Reparil, beta-Aescinu is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 776.08 Ų indicates high polarity, suggesting Beta-Escin, beta-Reparil, beta-Aescinu may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Beta-Escin, beta-Reparil, beta-Aescinu has 26 hydrogen bond donor(s) and 46 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Beta-Escin, beta-Reparil, beta-Aescinu?
The CAS number of Beta-Escin, beta-Reparil, beta-Aescinu is 11072-93-8.
What is the molecular formula of Beta-Escin, beta-Reparil, beta-Aescinu?
The molecular formula of Beta-Escin, beta-Reparil, beta-Aescinu is C110H172O48.
What is the molecular weight of Beta-Escin, beta-Reparil, beta-Aescinu?
The molecular weight of Beta-Escin, beta-Reparil, beta-Aescinu is 2261.10 g/mol.
Where can I buy Beta-Escin, beta-Reparil, beta-Aescinu?
You can request a quote for Beta-Escin, beta-Reparil, beta-Aescinu directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Beta-Escin, beta-Reparil, beta-Aescinu?
Yes, KEHONG BIO provides custom synthesis services for Beta-Escin, beta-Reparil, beta-Aescinu and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.