ChemSpider 2D Image | Methyl (2R,3S,4S,13R,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)-2,13,24,26-tetrahydro-21-phorbinecarboxylate | C55H78N4O6

Methyl (2R,3S,4S,13R,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)-2,13,24,26-tetrahydro-21-phorbinecarboxylate

  • Molecular FormulaC55H78N4O6
  • Average mass891.231 Da
  • Monoisotopic mass890.592163 Da
  • ChemSpider ID61715204

  • 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-2,13,24,26-tetrahydro-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl ester, (2R,3S,4S,13R,21R)- [ACD/Index Name]
Methyl (2R,3S,4S,13R,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)-2,13,24,26-tetrahydro-21-phorbinecarboxylate [ACD/IUPAC Name]
Methyl-(2R,3S,4S,13R,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)-2,13,24,26-tetrahydro-21-phorbincarboxylat [German] [ACD/IUPAC Name]
Bacteriopheophytin B
BPB

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

Density: 1.1±0.1 g/cm3
Boiling Point: 974.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.2±3.0 kJ/mol
Flash Point: 543.3±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 258.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 10.74
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: 102.4±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 776.0±5.0 cm3

Click to predict properties on the Chemicalize site


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