Basic information
- CAS
73666-47-4- Standard SMILES
CCC(C)CCCCCCCCCCC(=O)NC1C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)N(C)C(CC(N)=O)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(C(O)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)OC1C- InChIKey
AXMACOGXBDPVJT-UHFFFAOYSA-N- Molecular formula
- C54H84N10O19
- Average molar mass
- 1,177.3 g/mol
- Monoisotopic mass
- 1,176.59142049
Names & identifiers
- Preferred name
- 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
- 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
- English name
- lipopeptin A
- Molecular formula
- C54H84N10O19
- Molecular weight
- 1177.3
Names & synonyms
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 acid3-[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 acidLipopeptin A, dihydrateorb1696442SCHEMBL29661117AKOS040752599T32782lipopeptin AN-(12-Methyltetradecanoyl)cyclo[Thr*-L-Asp-L-Ser-L-Ser-N2-methyl-L-Asp(NH2)-N-methyl-L-Phe-4-(aminocarbonyl)-L-Thr-L-Glu-]1-Oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane-3-propanoic acid, 6-(3-amino-1-hydroxy-3-oxopropyl)-12-(2-amino-2-oxoethyl)-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-[(12-methyl-1-oxotetradecyl)amino]-2,5,8,11,14,17,20,23-octaoxo-9-(phenylmethyl)-
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 463 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 27
- Heavy atoms
- 83
- Formal charge
- 0
- Complexity
- 2,230
Physicochemical properties
- Boiling point
- 1587.8 · 1587.8±65.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 4.02 · 4.02±0.10(Predicted)
Chemistry & industry
Applications
DescriptionLipopeptin A is a lipoprotein subclass. Genetic studies and numerous epidemiologic studies have identified Lp(a) as a risk factor for atherosclerotic diseases such as coronary heart disease and stroke.
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Related reactions
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Compound notes
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