ChemSpider 2D Image | Methyl (3S,4S,13E,21R)-14-ethyl-13-(hydroxymethylene)-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-23,25-didehydro-13,26-dihydrophorbine- 21-carboxylate | C55H72N4O6

Methyl (3S,4S,13E,21R)-14-ethyl-13-(hydroxymethylene)-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-23,25-didehydro-13,26-dihydrophorbine- 21-carboxylate

  • Molecular FormulaC55H72N4O6
  • Average mass885.183 Da
  • Monoisotopic mass884.545166 Da
  • ChemSpider ID115040919

  • 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

3-Phorbinepropanoic acid, 23,25-didehydro-9-ethenyl-14-ethyl-13,26-dihydro-13-(hydroxymethylene)-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl ester , (3S,4S,13E,21R)- [ACD/Index Name]
Methyl (3S,4S,13E,21R)-14-ethyl-13-(hydroxymethylene)-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-23,25-didehydro-13,26-dihydrophorbine- 21-carboxylate [ACD/IUPAC Name]
Methyl-(3S,4S,13E,21R)-14-ethyl-13-(hydroxymethylen)-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-23,25-didehydro-13,26-dihydrophorbin-21 -carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 881.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.6±6.0 kJ/mol
Flash Point: 487.0±34.3 °C
Index of Refraction: 1.596
Molar Refractivity: 257.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 11.94
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: 139 Å2
Polarizability: 101.9±0.5 10-24cm3
Surface Tension: 40.6±7.0 dyne/cm
Molar Volume: 755.2±7.0 cm3

Click to predict properties on the Chemicalize site


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