Deacylpolymyxin B
TL;DR: Deacylpolymyxin B (CAS 76014-40-9) is a chemical compound with molecular formula C47H82N16O12 and molecular weight 1062.63 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-2-(2,4-diaminobutanoylamino)-3-hydroxybutanamide
Also Known As: Deacylpolymyxin B, Polymyxin B1, 1-(L-2,4-diaminobutanoic acid)-, N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-2-(2,4-diaminobutanoylamino)-3-hydroxybutanamide, 4-amino-2-[[2-(2,4-diaminobutanoylamino)-3-hydroxybutanoyl]amino]-N-[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]butanamide
| Molecular Formula | C47H82N16O12 |
|---|---|
| Molecular Weight | 1062.63 g/mol |
| LogP | -6.0 |
| Topological Polar Surface Area | 488.0 Ų |
| Hydrogen Bond Donors | 18 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 22 |
| Exact Mass | 1062.6298 |
| Heavy Atoms | 75 |
| Complexity | 1890.0 |
Chemical Identifiers
| CAS Number | 76014-40-9 |
|---|---|
| SMILES | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)NC(=O)C(CCN)N)C(C)O)CCN)CCN |
| InChIKey | RCCHKUZHMOHRGB-UHFFFAOYSA-N |
Product Overview
Deacylpolymyxin B (CAS 76014-40-9), with molecular formula C47H82N16O12 and molecular weight 1062.63 g/mol. IUPAC: N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-2-(2,4-diaminobutanoylamino)-3-hydroxybutanamide.
Chemical Property Profile of Deacylpolymyxin B
Property Insights of Deacylpolymyxin B
The XLogP value of -6.0 indicates that Deacylpolymyxin B is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 488.0 Ų indicates high polarity, suggesting Deacylpolymyxin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Deacylpolymyxin B 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 Deacylpolymyxin B?
The CAS number of Deacylpolymyxin B is 76014-40-9.
What is the molecular formula of Deacylpolymyxin B?
The molecular formula of Deacylpolymyxin B is C47H82N16O12.
What is the molecular weight of Deacylpolymyxin B?
The molecular weight of Deacylpolymyxin B is 1062.63 g/mol.
Where can I buy Deacylpolymyxin B?
You can request a quote for Deacylpolymyxin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Deacylpolymyxin B?
Yes, KEHONG BIO provides custom synthesis services for Deacylpolymyxin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.