ChemSpider 2D Image | 3-[(3S,4S,21R)-14-Ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinyl-24,25-dihydro-3-phorbinyl]propanoic acid | C35H34N4O6

3-[(3S,4S,21R)-14-Ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinyl-24,25-dihydro-3-phorbinyl]propanoic acid

  • Molecular FormulaC35H34N4O6
  • Average mass606.668 Da
  • Monoisotopic mass606.247864 Da
  • ChemSpider ID4512718
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-[(3S,4S,21R)-14-Ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinyl-24,25-dihydro-3-phorbinyl]propanoic acid [ACD/IUPAC Name]
3-[(3S,4S,21R)-14-Ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinyl-24,25-dihydro-3-phorbinyl]propansäure [German] [ACD/IUPAC Name]
3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-13-formyl-24,25-dihydro-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-, (3S,4S,21R)- [ACD/Index Name]
(3S-(3α,4β,21β))-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbine-3-propionic acid
603-18-9 [RN]
pheophorbide b

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

NCI60_041662 [DBID]
NSC 75782 [DBID]
NSC75782 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1048.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.8±3.0 kJ/mol
Flash Point: 588.1±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 161.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.13
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: 155 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 75.5±5.0 dyne/cm
Molar Volume: 435.6±5.0 cm3

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