ChemSpider 2D Image | Tridecyl (3S)-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methyl-6-nonenoyl]amino}-3-azepanecarboxylate | C31H56N2O8

Tridecyl (3S)-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methyl-6-nonenoyl]amino}-3-azepanecarboxylate

  • Molecular FormulaC31H56N2O8
  • Average mass584.785 Da
  • Monoisotopic mass584.403687 Da
  • ChemSpider ID23204015
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(3S)-7-Oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-méthoxy-8-méthyl-6-nonenoyl]amino}-3-azépanecarboxylate de tridécyle [French] [ACD/IUPAC Name]
Tridecyl (3S)-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methyl-6-nonenoyl]amino}-3-azepanecarboxylate [ACD/IUPAC Name]
tridecyl (3S)-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino}azepane-3-carboxylate (non-preferred name)
Tridecyl-(3S)-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methyl-6-nonenoyl]amino}-3-azepancarboxylat [German] [ACD/IUPAC Name]
7-Oxo-6-(3,4,5-trihydroxy-2-methoxy-8-methyl-non-6-enoylamino)-azepane-3-carboxylic acid tridecyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 788.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.7±6.0 kJ/mol
Flash Point: 430.6±32.9 °C
Index of Refraction: 1.520
Molar Refractivity: 159.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 4
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6261.78
ACD/KOC (pH 5.5): 18166.38
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6261.68
ACD/KOC (pH 7.4): 18166.08
Polar Surface Area: 154 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 523.2±5.0 cm3

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