Buddlejasaponin Iv
TL;DR: Buddlejasaponin Iv (CAS 139523-30-1) is a chemical compound with molecular formula C48H78O18 and molecular weight 942.5188 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Also Known As: Buddlejasaponin IV, Saikosaponin 1, BUDDLEOGLUCOSIDE IV, 3-(Aminooxy)-2-fluoropropanamine, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Technical Specifications
| Molecular Formula | C48H78O18 |
| Molecular Weight | 942.5188 g/mol |
| XLogP | 0.9 |
| Topological Polar Surface Area (TPSA) | 287.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 9 |
| Exact Mass | 942.5188 Da |
| Heavy Atoms | 66 |
| Complexity | 1810.0 |
| SMILES | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| InChIKey | IRJDRINEGANBIK-ARKKLDSOSA-N |
Chemical Property Profile of Buddlejasaponin Iv
Property Insights of Buddlejasaponin Iv
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Buddlejasaponin Iv. The TPSA of 287.0 Ų indicates high polarity, suggesting Buddlejasaponin Iv may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Buddlejasaponin Iv has 11 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Buddlejasaponin Iv?
The CAS number of Buddlejasaponin Iv is 139523-30-1.
What is the molecular formula of Buddlejasaponin Iv?
The molecular formula of Buddlejasaponin Iv is C48H78O18.
What is the molecular weight of Buddlejasaponin Iv?
The molecular weight of Buddlejasaponin Iv is 942.5188 g/mol.
Where can I buy Buddlejasaponin Iv?
You can request a quote for Buddlejasaponin Iv directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Buddlejasaponin Iv?
Yes, CoreyChem provides custom synthesis services for Buddlejasaponin Iv and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.