Polymyxin S1
TL;DR: Polymyxin S1 (CAS 63700-38-9) is a chemical compound with molecular formula C53H91N15O15 and molecular weight 1177.68 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[4-amino-1-[[3-hydroxy-1-[[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(1-hydroxyethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Also Known As: Polymyxin S1, Polymyxin S(1), Polymyxin D1, 6-D-phenylalanine, N-[4-amino-1-[[3-hydroxy-1-[[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(1-hydroxyethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
| Molecular Formula | C53H91N15O15 |
|---|---|
| Molecular Weight | 1177.68 g/mol |
| LogP | -3.4 |
| Topological Polar Surface Area | 505.0 Ų |
| Hydrogen Bond Donors | 19 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 27 |
| Exact Mass | 1177.6819 |
| Heavy Atoms | 83 |
| Complexity | 2120.0 |
Chemical Identifiers
| CAS Number | 63700-38-9 |
|---|---|
| SMILES | CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)C(C)O)CCN)CCN)C(C)O |
| InChIKey | QKTORMYLLAWGLE-UHFFFAOYSA-N |
Product Overview
Polymyxin S1 (CAS 63700-38-9), with molecular formula C53H91N15O15 and molecular weight 1177.68 g/mol. IUPAC: N-[4-amino-1-[[3-hydroxy-1-[[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(1-hydroxyethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide.
Chemical Property Profile of Polymyxin S1
Property Insights of Polymyxin S1
The XLogP value of -3.4 indicates that Polymyxin S1 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 505.0 Ų indicates high polarity, suggesting Polymyxin S1 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Polymyxin S1 has 19 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Polymyxin S1?
The CAS number of Polymyxin S1 is 63700-38-9.
What is the molecular formula of Polymyxin S1?
The molecular formula of Polymyxin S1 is C53H91N15O15.
What is the molecular weight of Polymyxin S1?
The molecular weight of Polymyxin S1 is 1177.68 g/mol.
Where can I buy Polymyxin S1?
You can request a quote for Polymyxin S1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Polymyxin S1?
Yes, KEHONG BIO provides custom synthesis services for Polymyxin S1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.