ChemSpider 2D Image | Methyl (3R,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7S,11S)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylate | C55H74N4O5

Methyl (3R,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7S,11S)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylate

  • Molecular FormulaC55H74N4O5
  • Average mass871.200 Da
  • Monoisotopic mass870.565918 Da
  • ChemSpider ID26354065

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Methyl (3R,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7S,11S)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylate [ACD/IUPAC Name]
Methyl-(3R,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7S,11S)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbincarboxylat [German] [ACD/IUPAC Name]
(3R,4S,21R)-14-Éthyl-4,8,13,18-tétraméthyl-20-oxo-3-(3-oxo-3-{[(2E,7S,11S)-3,7,11,15-tétraméthyl-2-hexadécén-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1032.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.1±3.0 kJ/mol
Flash Point: 578.0±34.3 °C
Index of Refraction: 1.559
Molar Refractivity: 257.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 2
ACD/LogP: 16.53
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 127 Å2
Polarizability: 101.9±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 795.7±3.0 cm3

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