Betavulgaroside III
TL;DR: Betavulgaroside III (CAS 168111-48-6) is a chemical compound with molecular formula C47H72O20 and molecular weight 956.4617 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2S,3S,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]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Also Known As: Betavulgaroside III, (2S,3S,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]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid, (2S,3S,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]-4-[1-(carboxymethyloxy)-2,3-dihydroxy-3-oxopropoxy]-3,5-dihydroxyoxane-2-carboxylic acid, alpha-D-Glucopyranosiduronic acid,(3alpha)-28-(alpha-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)- 2-hydroxyethyl)-
Technical Specifications
| Molecular Formula | C47H72O20 |
| Molecular Weight | 956.4617 g/mol |
| XLogP | 3.4 |
| Topological Polar Surface Area (TPSA) | 326.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 20 |
| Rotatable Bonds | 14 |
| Exact Mass | 956.4617 Da |
| Heavy Atoms | 67 |
| Complexity | 1920.0 |
| 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)OC(C(C(=O)O)O)OCC(=O)O)O |
| InChIKey | GNCYMXULNXKROG-QOOHMOHJSA-N |
Chemical Property Profile of Betavulgaroside III
Property Insights of Betavulgaroside III
The XLogP value of 3.4 indicates that Betavulgaroside III is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 326.0 Ų indicates high polarity, suggesting Betavulgaroside III may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Betavulgaroside III has 10 hydrogen bond donor(s) and 20 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Betavulgaroside III?
The CAS number of Betavulgaroside III is 168111-48-6.
What is the molecular formula of Betavulgaroside III?
The molecular formula of Betavulgaroside III is C47H72O20.
What is the molecular weight of Betavulgaroside III?
The molecular weight of Betavulgaroside III is 956.4617 g/mol.
Where can I buy Betavulgaroside III?
You can request a quote for Betavulgaroside III directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Betavulgaroside III?
Yes, CoreyChem provides custom synthesis services for Betavulgaroside III and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.