Wedelin
TL;DR: Wedelin (CAS 89353-61-7) is a chemical compound with molecular formula C42H66O14 and molecular weight 794.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Wedelin, Chikusetsusaponin iva, (2S,3R,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, (1R,4S,7S,9S,10S,13S,15R)-13,15-Dihydroxy-7-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid, 3-beta-28-(beta-D-Glucopyranosyloxy)-28-oxo-olean-12-en-3-yl-beta-D-galactopyranosiduronic acid
| Molecular Formula | C42H66O14 |
|---|---|
| Molecular Weight | 794.45 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 233.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Exact Mass | 794.44525 |
| Heavy Atoms | 56 |
| Complexity | 1560.0 |
Chemical Identifiers
| CAS Number | 89353-61-7 |
|---|---|
| SMILES | C[C@]12CCC(C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C(=O)O)O)O)O |
| InChIKey | YOSRLTNUOCHBEA-XWSCDXGUSA-N |
Product Overview
Wedelin (CAS 89353-61-7), with molecular formula C42H66O14 and molecular weight 794.45 g/mol. IUPAC: (2S,3R,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of Wedelin
Property Insights of Wedelin
The XLogP value of 4.3 indicates that Wedelin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 233.0 Ų indicates high polarity, suggesting Wedelin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Wedelin has 8 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Wedelin?
The CAS number of Wedelin is 89353-61-7.
What is the molecular formula of Wedelin?
The molecular formula of Wedelin is C42H66O14.
What is the molecular weight of Wedelin?
The molecular weight of Wedelin is 794.45 g/mol.
Where can I buy Wedelin?
You can request a quote for Wedelin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Wedelin?
Yes, KEHONG BIO provides custom synthesis services for Wedelin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.