Gadocoletic Acid
TL;DR: Gadocoletic Acid (CAS 280765-60-8) is a chemical compound with molecular formula C41H66GdN4O14+3 and molecular weight 996.38 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
Gadocoletic Acid
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid;gadolinium(3+)
Also Known As: Gadocoletic Acid, Gadocoletic acid trisodium, B-22956, B-22956/1
| Molecular Formula | C41H66GdN4O14+3 |
|---|---|
| Molecular Weight | 996.38 g/mol |
| LogP | 2.0796 |
| Topological Polar Surface Area | 282.85 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 24 |
| Exact Mass | 996.38165 |
| Heavy Atoms | 60 |
| Complexity | 1481.8112 |
Chemical Identifiers
| CAS Number | 280765-60-8 |
|---|---|
| SMILES | CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)NC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C)O)C.[Gd+3] |
Product Overview
Gadocoletic Acid (CAS 280765-60-8), with molecular formula C41H66GdN4O14+3 and molecular weight 996.38 g/mol. IUPAC: 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid;gadolinium(3+).
Chemical Property Profile of Gadocoletic Acid
Property Insights of Gadocoletic Acid
The XLogP value of 2.0796 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Gadocoletic Acid. The TPSA of 282.85 Ų indicates high polarity, suggesting Gadocoletic Acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gadocoletic Acid has 8 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Gadocoletic Acid?
The CAS number of Gadocoletic Acid is 280765-60-8.
What is the molecular formula of Gadocoletic Acid?
The molecular formula of Gadocoletic Acid is C41H66GdN4O14+3.
What is the molecular weight of Gadocoletic Acid?
The molecular weight of Gadocoletic Acid is 996.38 g/mol.
Where can I buy Gadocoletic Acid?
You can request a quote for Gadocoletic Acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gadocoletic Acid?
Yes, KEHONG BIO provides custom synthesis services for Gadocoletic Acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.