OctreoScan
TL;DR: OctreoScan (CAS 139096-04-1) is a chemical compound with molecular formula C63H84InN13O19S2 and molecular weight 1505.4486 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium(3+)
Also Known As: OctreoScan, Pentetreotide, 111In-Pentetreotide, OctreoScan (TN), Indium In 111 pentetreotide
Technical Specifications
| Molecular Formula | C63H84InN13O19S2 |
| Molecular Weight | 1505.4486 g/mol |
| XLogP | -9.0106 |
| Topological Polar Surface Area (TPSA) | 556.0 Ų |
| Hydrogen Bond Donors | 14 |
| Hydrogen Bond Acceptors | 25 |
| Rotatable Bonds | 30 |
| Exact Mass | 1505.4486 Da |
| Heavy Atoms | 98 |
| Complexity | 2570.0 |
| SMILES | [H+].CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[In+3] |
| InChIKey | ONJXCGCIKIYAPL-UHFFFAOYSA-K |
Chemical Property Profile of OctreoScan
Property Insights of OctreoScan
The XLogP value of -9.0106 indicates that OctreoScan is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 556.0 Ų indicates high polarity, suggesting OctreoScan may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, OctreoScan has 14 hydrogen bond donor(s) and 25 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of OctreoScan?
The CAS number of OctreoScan is 139096-04-1.
What is the molecular formula of OctreoScan?
The molecular formula of OctreoScan is C63H84InN13O19S2.
What is the molecular weight of OctreoScan?
The molecular weight of OctreoScan is 1505.4486 g/mol.
Where can I buy OctreoScan?
You can request a quote for OctreoScan directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for OctreoScan?
Yes, CoreyChem provides custom synthesis services for OctreoScan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.