Polymyxin B1
TL;DR: Polymyxin B1 (CAS 4135-11-9) is a chemical compound with molecular formula C56H98N16O13 and molecular weight 1202.75 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6R)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Also Known As: Polymyxin B1, Polymyxin B(1), Aerosporin, polymyxin b, polymycin B
| Molecular Formula | C56H98N16O13 |
|---|---|
| Molecular Weight | 1202.75 g/mol |
| LogP | -2.5 |
| Topological Polar Surface Area | 491.0 Ų |
| Hydrogen Bond Donors | 18 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 29 |
| Exact Mass | 1202.7499 |
| Heavy Atoms | 85 |
| Complexity | 2150.0 |
Chemical Identifiers
| CAS Number | 4135-11-9 |
|---|---|
| SMILES | CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O |
| InChIKey | WQVJHHACXVLGBL-GOVYWFKWSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Polymyxin B1 (CAS 4135-11-9), with molecular formula C56H98N16O13 and molecular weight 1202.75 g/mol. IUPAC: (6R)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide.
Chemical Property Profile of Polymyxin B1
Property Insights of Polymyxin B1
The XLogP value of -2.5 indicates that Polymyxin B1 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 491.0 Ų indicates high polarity, suggesting Polymyxin B1 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Polymyxin B1 has 18 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Polymyxin B1?
The CAS number of Polymyxin B1 is 4135-11-9.
What is the molecular formula of Polymyxin B1?
The molecular formula of Polymyxin B1 is C56H98N16O13.
What is the molecular weight of Polymyxin B1?
The molecular weight of Polymyxin B1 is 1202.75 g/mol.
Where can I buy Polymyxin B1?
You can request a quote for Polymyxin B1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Polymyxin B1?
Yes, KEHONG BIO provides custom synthesis services for Polymyxin B1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.