Deacylpolymyxin B
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 | 1062.6298 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 |
| Monoisotopic 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 1062.6298 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.