ChemSpider 2D Image | Methyl (3S,4S,21R)-14-ethyl-13-formyl-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-21-phorbinecarboxylate | C55H72N4O6

Methyl (3S,4S,21R)-14-ethyl-13-formyl-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-21-phorbinecarboxylate

  • Molecular FormulaC55H72N4O6
  • Average mass885.183 Da
  • Monoisotopic mass884.545166 Da
  • ChemSpider ID10399511

  • 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

(3S,4S,21R)-14-Éthyl-13-formyl-4,8,18-triméthyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tétraméthyl-2-hexadécén-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylate de méthyle [French] [ACD/IUPAC Name]
221-565-1 [EINECS]
3147-18-0 [RN]
Methyl (3S,4S,21R)-14-ethyl-13-formyl-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-21-phorbinecarboxylate [ACD/IUPAC Name]
Methyl-(3S,4S,21R)-14-ethyl-13-formyl-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-21-phorbincarboxylat [German] [ACD/IUPAC Name]
77985 [Beilstein]
8032186 [Beilstein]
methyl (3S,4S,21R)-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate
methyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylate
Phaeophytin b
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VJ9SZL3T3Y [DBID]
77985; 8032186 [DBID]
UNII:VJ9SZL3T3Y [DBID]
UNII-VJ9SZL3T3Y [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1071.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.5±3.0 kJ/mol
Flash Point: 601.9±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 259.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 15.43
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: 102.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 782.3±3.0 cm3

Click to predict properties on the Chemicalize site


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