ChemSpider 2D Image | sarcotrine B | C33H43NO4

sarcotrine B

  • Molecular FormulaC33H43NO4
  • Average mass517.699 Da
  • Monoisotopic mass517.319214 Da
  • ChemSpider ID10205923

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2H-Pyrrol-2-one, 3-[(4E,6E,8S,11Z)-13-[(2S)-2,5-dihydro-3-hydroxy-4-methyl-5-oxo-2-furanyl]-4,8,12-trimethyl-4,6,11-tridecatrien-1-yl]-1,5-dihydro-1-(2-phenylethyl)- [ACD/Index Name]
3-{(4E,6E,8S,11Z)-13-[(2S)-3-Hydroxy-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-4,8,12-trimethyl-4,6,11-tridecatrien-1-yl}-1-(2-phenylethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-{(4E,6E,8S,11Z)-13-[(2S)-3-Hydroxy-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-4,8,12-trimethyl-4,6,11-tridecatrien-1-yl}-1-(2-phenylethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-{(4E,6E,8S,11Z)-13-[(2S)-3-Hydroxy-4-méthyl-5-oxo-2,5-dihydro-2-furanyl]-4,8,12-triméthyl-4,6,11-tridécatrién-1-yl}-1-(2-phényléthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
sarcotrine B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL520066/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 716.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 387.0±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 153.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 5399.26
ACD/KOC (pH 5.5): 7755.88
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 96.37
ACD/KOC (pH 7.4): 138.44
Polar Surface Area: 67 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 473.9±3.0 cm3

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