ChemSpider 2D Image | bacteriopheophytin | C55H78N4O6

bacteriopheophytin

  • Molecular FormulaC55H78N4O6
  • Average mass891.231 Da
  • Monoisotopic mass890.592163 Da
  • ChemSpider ID4450084

  • 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

3-Phorbinepropanoic acid, 9-acetyl-14-ethyl-13,14,24,26-tetrahydro-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl ester, (3S,4S,13R,14R,21R)- [ACD/Index Name]
bacteriopheophytin
Methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-13,14,24,26-tetrahydro-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,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-13,14,24,26-tetrahydro-21-phorbincarboxylat [German] [ACD/IUPAC Name]
Bacteriopheophytin a
Bacteriopheophytin B
BH1
BPA
BPB
BPH

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

Density: 1.2±0.1 g/cm3
Boiling Point: 989.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.5±3.0 kJ/mol
Flash Point: 552.1±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 258.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 13.68
ACD/LogD (pH 5.5): 9.68
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 512641.31
ACD/LogD (pH 7.4): 10.95
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 9673004.00
Polar Surface Area: 142 Å2
Polarizability: 102.3±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 773.9±5.0 cm3

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