ChemSpider 2D Image | N-{(2R)-2-[(N-{(2S)-2-[(1-Butyryl-L-prolyl)amino]-6-hydroxy-4-methyl-8-oxodecanoyl}-2-methylalanyl-2-methylalanyl)amino]-4-methyldecanoyl}-L-leucyl-2-methylalanyl-L-leucyl-N-{1-[(2-hydroxyethyl)amino] -2-propanyl}-beta-alaninamide | C63H115N11O13

N-{(2R)-2-[(N-{(2S)-2-[(1-Butyryl-L-prolyl)amino]-6-hydroxy-4-methyl-8-oxodecanoyl}-2-methylalanyl-2-methylalanyl)amino]-4-methyldecanoyl}-L-leucyl-2-methylalanyl-L-leucyl-N-{1-[(2-hydroxyethyl)amino] -2-propanyl}-β-alaninamide

  • Molecular FormulaC63H115N11O13
  • Average mass1234.653 Da
  • Monoisotopic mass1233.867554 Da
  • ChemSpider ID24710334

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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N-{(2R)-2-[(N-{(2S)-2-[(1-Butyryl-L-prolyl)amino]-6-hydroxy-4-methyl-8-oxodecanoyl}-2-methylalanyl-2-methylalanyl)amino]-4-methyldecanoyl}-L-leucyl-2-methylalanyl-L-leucyl-N-{1-[(2-hydroxyethyl)amino] ;-2-propanyl}-β-alaninamid [German] [ACD/IUPAC Name]
N-{(2R)-2-[(N-{(2S)-2-[(1-Butyryl-L-prolyl)amino]-6-hydroxy-4-methyl-8-oxodecanoyl}-2-methylalanyl-2-methylalanyl)amino]-4-methyldecanoyl}-L-leucyl-2-methylalanyl-L-leucyl-N-{1-[(2-hydroxyethyl)amino] ;-2-propanyl}-β-alaninamide [ACD/IUPAC Name]
N-{(2R)-2-[(N-{(2S)-2-[(1-Butyryl-L-prolyl)amino]-6-hydroxy-4-méthyl-8-oxodecanoyl}-2-méthylalanyl-2-méthylalanyl)amino]-4-méthyldecanoyl}-L-leucyl-2-méthylalanyl-L-leucyl-N-{1-[(2-hydroxyéthyl)amino] ;-2-propanyl}-β-alaninamide [French] [ACD/IUPAC Name]
β-Alaninamide, N-[(2R,11S)-11-(4-hydroxy-2-methyl-6-oxooctyl)-5,5,8,8-tetramethyl-2-(2-methyloctyl)-1,4,7,10,13-pentaoxo-13-[(2S)-1-(1-oxobutyl)-2-pyrrolidinyl]-3,6,9,12-tetraazatridec-1-yl]-L-leuc yl-2-methylalanyl-L-leucyl-N-[2-[(2-hydroxyethyl)amino]-1-methylethyl]- [ACD/Index Name]
culicinin D

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 1418.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 242.9±6.0 kJ/mol
Flash Point: 811.6±34.3 °C
Index of Refraction: 1.513
Molar Refractivity: 334.0±0.3 cm3
#H bond acceptors: 24
#H bond donors: 12
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.37
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 16.84
ACD/KOC (pH 7.4): 107.38
Polar Surface Area: 352 Å2
Polarizability: 132.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 1111.3±3.0 cm3

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