ChemSpider 2D Image | N-[(2R,3R)-3-(1-{(3R,4S,5S)-4-[{N-[(2S)-2-{[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl](methyl)amino}-1-hydroxy-3-methylbutylidene]-L-valyl}(methyl)amino]-3-methoxy-5-methylheptanoyl}-2-pyrrolid inyl)-1-hydroxy-3-methoxy-2-methylpropylidene]-L-phenylalanine | C49H76N6O11

N-[(2R,3R)-3-(1-{(3R,4S,5S)-4-[{N-[(2S)-2-{[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl](methyl)amino}-1-hydroxy-3-methylbutylidene]-L-valyl}(methyl)amino]-3-methoxy-5-methylheptanoyl}-2-pyrrolid inyl)-1-hydroxy-3-methoxy-2-methylpropylidene]-L-phenylalanine

  • Molecular FormulaC49H76N6O11
  • Average mass925.161 Da
  • Monoisotopic mass924.557190 Da
  • ChemSpider ID57643040

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-Phenylalanine, N-[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]methylamino]-1-hydroxy-3-methylbutylidene]amino]-3-methyl-1-oxobutyl]methylamino] -3-methoxy-5-methyl-1-oxoheptyl]-2-pyrrolidinyl]-1-hydroxy-3-methoxy-2-methylpropylidene]- [ACD/Index Name]
N-[(2R,3R)-3-(1-{(3R,4S,5S)-4-[{N-[(2S)-2-{[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl](methyl)amino}-1-hydroxy-3-methylbutyliden]-L-valyl}(methyl)amino]-3-methoxy-5-methylheptanoyl}-2-pyrrolidi nyl)-1-hydroxy-3-methoxy-2-methylpropyliden]-L-phenylalanin [German] [ACD/IUPAC Name]
N-[(2R,3R)-3-(1-{(3R,4S,5S)-4-[{N-[(2S)-2-{[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl](methyl)amino}-1-hydroxy-3-methylbutylidene]-L-valyl}(methyl)amino]-3-methoxy-5-methylheptanoyl}-2-pyrrolid inyl)-1-hydroxy-3-methoxy-2-methylpropylidene]-L-phenylalanine [ACD/IUPAC Name]
N-[(2R,3R)-3-(1-{(3R,4S,5S)-4-[{N-[(2S)-2-{[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl](méthyl)amino}-1-hydroxy-3-méthylbutylidène]-L-valyl}(méthyl)amino]-3-méthoxy-5-méthylheptanoyl}-2-pyrrolid inyl)-1-hydroxy-3-méthoxy-2-méthylpropylidène]-L-phénylalanine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 996.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.3±3.0 kJ/mol
Flash Point: 556.6±37.1 °C
Index of Refraction: 1.571
Molar Refractivity: 251.1±0.5 cm3
#H bond acceptors: 17
#H bond donors: 3
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 20.50
ACD/KOC (pH 5.5): 71.63
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.25
Polar Surface Area: 219 Å2
Polarizability: 99.5±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 764.3±7.0 cm3

Click to predict properties on the Chemicalize site


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