Azukisaponin III
TL;DR: Azukisaponin III (CAS 82801-38-5) is a chemical compound with molecular formula C42H66O15 and molecular weight 810.44 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,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Also Known As: Azukisaponin III, (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydropyran-2-carboxylic acid, (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
| Molecular Formula | C42H66O15 |
|---|---|
| Molecular Weight | 810.44 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 253.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 8 |
| Exact Mass | 810.4402 |
| Heavy Atoms | 57 |
| Complexity | 1590.0 |
Chemical Identifiers
| CAS Number | 82801-38-5 |
|---|---|
| SMILES | C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O |
| InChIKey | FXYSHYMHTAACSV-FTHMGGAWSA-N |
Product Overview
Azukisaponin III (CAS 82801-38-5), with molecular formula C42H66O15 and molecular weight 810.44 g/mol. IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.
Chemical Property Profile of Azukisaponin III
Property Insights of Azukisaponin III
The XLogP value of 3.3 indicates that Azukisaponin III is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 253.0 Ų indicates high polarity, suggesting Azukisaponin III may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Azukisaponin III has 9 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Azukisaponin III?
The CAS number of Azukisaponin III is 82801-38-5.
What is the molecular formula of Azukisaponin III?
The molecular formula of Azukisaponin III is C42H66O15.
What is the molecular weight of Azukisaponin III?
The molecular weight of Azukisaponin III is 810.44 g/mol.
Where can I buy Azukisaponin III?
You can request a quote for Azukisaponin III directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Azukisaponin III?
Yes, KEHONG BIO provides custom synthesis services for Azukisaponin III and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.