ChemSpider 2D Image | (2S,3S,4E)-3-{[(1S)-1-Carboxy-2-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}ethyl]carbamoyl}-2-hydroxy-2-(2-methoxy-2-oxoethyl)-12-oxo-4-nonadecenoic acid | C37H55NO10

(2S,3S,4E)-3-{[(1S)-1-Carboxy-2-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}ethyl]carbamoyl}-2-hydroxy-2-(2-methoxy-2-oxoethyl)-12-oxo-4-nonadecenoic acid

  • Molecular FormulaC37H55NO10
  • Average mass673.833 Da
  • Monoisotopic mass673.382568 Da
  • ChemSpider ID4442446

  • 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

(2S,3S,4E)-3-{[(1S)-1-Carboxy-2-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}ethyl]carbamoyl}-2-hydroxy-2-(2-methoxy-2-oxoethyl)-12-oxo-4-nonadecenoic acid [ACD/IUPAC Name]
(2S,3S,4E)-3-{[(1S)-1-Carboxy-2-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}ethyl]carbamoyl}-2-hydroxy-2-(2-methoxy-2-oxoethyl)-12-oxo-4-nonadecensäure [German] [ACD/IUPAC Name]
Acide (2S,3S,4E)-3-{[(1S)-1-carboxy-2-{4-[(3-méthyl-2-butén-1-yl)oxy]phényl}éthyl]carbamoyl}-2-hydroxy-2-(2-méthoxy-2-oxoéthyl)-12-oxo-4-nonadécénoïque [French] [ACD/IUPAC Name]
2-(1-{1-Carboxy-2-[4-(3-methyl-but-2-enyloxy)-phenyl]-ethylcarbamoyl}-10-oxo-heptadec-2-enyl)-2-hydroxy-succinic acid 4-methyl ester

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

AIDS292428 [DBID]
AIDS-292428 [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: 869.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.4±3.0 kJ/mol
Flash Point: 479.9±34.3 °C
Index of Refraction: 1.530
Molar Refractivity: 182.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: 8.93
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 2.77
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 2.41
Polar Surface Area: 177 Å2
Polarizability: 72.2±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 589.6±3.0 cm3

Click to predict properties on the Chemicalize site


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