Lipopeptin A
3-[6-(3-amino-1-hydroxy-3-oxopropyl)-12-(2-amino-2-oxoethyl)-9-benzyl-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-(12-methyltetradecanoylamino)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]propanoic acid
Also Known As: Lipopeptin A|Lipopeptin A, dihydrate|3-(6-(3-Amino-1-hydroxy-3-oxopropyl)-12-(2-amino-2-oxoethyl)-9-benzyl-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-(12-methyltetradecanamido)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl)propanoic acid|3-[6-(3-amino-1-hydroxy-3-oxopropyl)-12-(2-amino-2-oxoethyl)-9-benzyl-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-(12-methyltetradecanoylamino)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]propanoic acid
| Molecular Formula | C54H84N10O19 |
|---|---|
| Molecular Weight | 1176.5914 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 463.0 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 27 |
| Exact Mass | 1176.5914 |
| Monoisotopic Mass | 1176.5914 |
| Heavy Atoms | 83 |
| Complexity | 2230.0 |
Chemical Identifiers
| CAS Number | 73666-47-4 |
|---|---|
| SMILES | CCC(C)CCCCCCCCCCC(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(=O)O)CO)CO)C)CC(=O)N)C)CC2=CC=CC=C2)C(CC(=O)N)O)CCC(=O)O)C |
| InChIKey | AXMACOGXBDPVJT-UHFFFAOYSA-N |
Product Overview
Lipopeptin A (CAS 73666-47-4), with molecular formula C54H84N10O19 and molecular weight 1176.5914 g/mol. IUPAC: 3-[6-(3-amino-1-hydroxy-3-oxopropyl)-12-(2-amino-2-oxoethyl)-9-benzyl-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-(12-methyltetradecanoylamino)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]propanoic acid.