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

Methyl (3S,4S,13R,14E,21R)-9-acetyl-14-ethylidene-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

  • Molecular FormulaC55H76N4O6
  • Average mass889.215 Da
  • Monoisotopic mass888.576477 Da
  • ChemSpider ID61713634

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

3-Phorbinepropanoic acid, 9-acetyl-14-ethylidene-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,14E,21R )- [ACD/Index Name]
Methyl (3S,4S,13R,14E,21R)-9-acetyl-14-ethylidene-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,14E,21R)-9-acetyl-14-ethyliden-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 B
BPB

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1000.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.1±3.0 kJ/mol
Flash Point: 558.7±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 257.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 13.23
ACD/LogD (pH 5.5): 9.63
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 650354.19
ACD/LogD (pH 7.4): 11.10
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 142 Å2
Polarizability: 102.2±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 766.4±5.0 cm3

Click to predict properties on the Chemicalize site


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