ChemSpider 2D Image | Methyl (3S,4S,13R,14R,21R)-9-acetyl-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)-13,14-dihydro-21-phorbinecarboxylate | C55H76N4O6

Methyl (3S,4S,13R,14R,21R)-9-acetyl-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)-13,14-dihydro-21-phorbinecarboxylate

  • Molecular FormulaC55H76N4O6
  • Average mass889.215 Da
  • Monoisotopic mass888.576477 Da
  • ChemSpider ID4450128

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Methyl (3S,4S,13R,14R,21R)-9-acetyl-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)-13,14-dihydro-21-phorbinecarboxylate [ACD/IUPAC Name]
Methyl-(3S,4S,13R,14R,21R)-9-acetyl-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)-13,14-dihydro-21-phorbincarboxylat [German] [ACD/IUPAC Name]
Bacteriopheophytin a
BPH

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

Density: 1.1±0.1 g/cm3
Boiling Point: 997.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.8±3.0 kJ/mol
Flash Point: 557.2±34.3 °C
Index of Refraction: 1.545
Molar Refractivity: 256.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 15.09
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: 144 Å2
Polarizability: 101.7±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 812.0±3.0 cm3

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