ChemSpider 2D Image | jasplakinolide | C36H45BrN4O6

jasplakinolide

  • Molecular FormulaC36H45BrN4O6
  • Average mass709.670 Da
  • Monoisotopic mass708.252258 Da
  • ChemSpider ID52563404

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

102396-24-7 [RN]
jasplakinolide
L-Tryptophanamide, N-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethyl-1-oxo-4-nonen-1-yl]-L-alanyl-2-bromo-Nα-methyl-N-[3-oxo-2-oxabicyclo[4.3.1]deca-1(10),6,8-trien-5-yl]- [ACD/Index Name]
N-[(2S,4E,6R,8S)-8-Hydroxy-2,4,6-trimethyl-4-nonenoyl]-L-alanyl-2-brom-Nα-methyl-N-[3-oxo-2-oxabicyclo[4.3.1]deca-1(10),6,8-trien-5-yl]-L-tryptophanamid [German] [ACD/IUPAC Name]
N-[(2S,4E,6R,8S)-8-Hydroxy-2,4,6-trimethyl-4-nonenoyl]-L-alanyl-2-bromo-Nα-methyl-N-[3-oxo-2-oxabicyclo[4.3.1]deca-1(10),6,8-trien-5-yl]-L-tryptophanamide [ACD/IUPAC Name]
N-[(2S,4E,6R,8S)-8-Hydroxy-2,4,6-triméthyl-4-nonenoyl]-L-alanyl-2-bromo-Nα-méthyl-N-[3-oxo-2-oxabicyclo[4.3.1]déca-1(10),6,8-trién-5-yl]-L-tryptophaneamide [French] [ACD/IUPAC Name]
52259-65-1 [RN]
Fagaronine [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 934.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.5±3.0 kJ/mol
Flash Point: 519.2±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 185.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2118.11
ACD/KOC (pH 5.5): 8362.00
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2118.10
ACD/KOC (pH 7.4): 8361.96
Polar Surface Area: 141 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 521.4±5.0 cm3

Click to predict properties on the Chemicalize site


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