ChemSpider 2D Image | 2-(2-{[(3R,4R,5S,7S,14R,16S)-17-Amino-4,14,16-trihydroxy-3,7-dimethyl-5-heptadecanyl]oxy}-2-oxoethyl)succinic acid | C25H47NO9

2-(2-{[(3R,4R,5S,7S,14R,16S)-17-Amino-4,14,16-trihydroxy-3,7-dimethyl-5-heptadecanyl]oxy}-2-oxoethyl)succinic acid

  • Molecular FormulaC25H47NO9
  • Average mass505.642 Da
  • Monoisotopic mass505.325073 Da
  • ChemSpider ID57256775

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

1,2,3-Propanetricarboxylic acid, 1-[(1S,3S,10R,12S)-13-amino-10,12-dihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl] ester [ACD/Index Name]
2-(2-{[(3R,4R,5S,7S,14R,16S)-17-Amino-4,14,16-trihydroxy-3,7-dimethyl-5-heptadecanyl]oxy}-2-oxoethyl)bernsteinsäure [German] [ACD/IUPAC Name]
2-(2-{[(3R,4R,5S,7S,14R,16S)-17-Amino-4,14,16-trihydroxy-3,7-dimethyl-5-heptadecanyl]oxy}-2-oxoethyl)succinic acid [ACD/IUPAC Name]
Acide 2-(2-{[(3R,4R,5S,7S,14R,16S)-17-amino-4,14,16-trihydroxy-3,7-diméthyl-5-heptadécanyl]oxy}-2-oxoéthyl)succinique [French] [ACD/IUPAC Name]
149849-90-1 [RN]
AAL Toxin TB1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 719.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.0±6.0 kJ/mol
Flash Point: 388.6±32.9 °C
Index of Refraction: 1.516
Molar Refractivity: 130.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 2.72
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 188 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 432.8±3.0 cm3

Click to predict properties on the Chemicalize site


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