ChemSpider 2D Image | plocabulin | C31H45N3O7

plocabulin

  • Molecular FormulaC31H45N3O7
  • Average mass571.705 Da
  • Monoisotopic mass571.325745 Da
  • ChemSpider ID30771013
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-Methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methyl-2,4,6-nonatrienoyl}-3-methyl-L-valyl)amino]-1,6-octadien-4-yl carbamate [ACD/IUPAC Name]
(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-Methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methyl-2,4,6-nonatrienoyl}-3-methyl-L-valyl)amino]-1,6-octadien-4-ylcarbamat [German] [ACD/IUPAC Name]
10618
2,4,6-Nonatrienamide, N-[(1S)-1-[[[(1Z,4S,6Z)-4-[(aminocarbonyl)oxy]-1,6-octadien-1-yl]amino]carbonyl]-2,2-dimethylpropyl]-8-[(2S)-3,6-dihydro-5-methoxy-6-oxo-2H-pyran-2-yl]-6-methyl-, (2Z,4Z,6E,8S)- [ACD/Index Name]
52Y8L60CR7
960210-99-5 [RN]
Carbamate de (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-méthoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-méthyl-2,4,6-nonatrienoyl}-3-méthyl-L-valyl)amino]-1,6-octadién-4-yle [French] [ACD/IUPAC Name]
plocabulin [INN]
plocabulina [Spanish] [INN]
plocabuline [French] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 862.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.3±3.0 kJ/mol
Flash Point: 475.4±34.3 °C
Index of Refraction: 1.546
Molar Refractivity: 159.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 244.48
ACD/KOC (pH 5.5): 1782.84
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 244.48
ACD/KOC (pH 7.4): 1782.82
Polar Surface Area: 146 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 502.6±5.0 cm3

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