ChemSpider 2D Image | symplostatin 4 | C31H52N4O7

symplostatin 4

  • Molecular FormulaC31H52N4O7
  • Average mass592.767 Da
  • Monoisotopic mass592.383606 Da
  • ChemSpider ID24614023

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-[(1-{[(3E)-5-(3-Methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-5-oxo-3-penten-2-yl]amino}-4-methyl-1-oxo-2-pentanyl)amino]-4-methyl-1-oxo-2-pentanyl N,N-dimethylisoleucinate [ACD/IUPAC Name]
1-[(1-{[(3E)-5-(3-Methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-5-oxo-3-penten-2-yl]amino}-4-methyl-1-oxo-2-pentanyl)amino]-4-methyl-1-oxo-2-pentanyl-N,N-dimethylisoleucinat [German] [ACD/IUPAC Name]
Isoleucine, N,N-dimethyl-, 1-[[[1-[[[(2E)-4-(2,5-dihydro-3-methoxy-2-methyl-5-oxo-1H-pyrrol-1-yl)-1-methyl-4-oxo-2-buten-1-yl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-3-methylbutyl ester [ACD/Index Name]
N,N-Diméthylisoleucinate de 1-[(1-{[(3E)-5-(3-méthoxy-2-méthyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-5-oxo-3-pentén-2-yl]amino}-4-méthyl-1-oxo-2-pentanyl)amino]-4-méthyl-1-oxo-2-pentanyle [French] [ACD/IUPAC Name]
symplostatin 4
1208232-55-6 [RN]
GALLINAMIDE A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 747.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 406.1±32.9 °C
Index of Refraction: 1.522
Molar Refractivity: 162.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 8.24
ACD/KOC (pH 5.5): 58.08
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 194.46
ACD/KOC (pH 7.4): 1369.94
Polar Surface Area: 134 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 531.3±5.0 cm3

Click to predict properties on the Chemicalize site


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