ChemSpider 2D Image | Cereulide | C57H96N6O18

Cereulide

  • Molecular FormulaC57H96N6O18
  • Average mass1153.401 Da
  • Monoisotopic mass1152.678101 Da
  • ChemSpider ID8232646

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-Triisobutyl-9,12,21,24,33,36-hexaisopropyl-3,15,27-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontan-2,5,8,11,14,17,2 0,23,26,29,32,35-dodecon [German] [ACD/IUPAC Name]
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-Triisobutyl-9,12,21,24,33,36-hexaisopropyl-3,15,27-triméthyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17, 20,23,26,29,32,35-dodécone [French] [ACD/IUPAC Name]
Cereulide [Wiki]
cyclo[-Val-D-O-Leu-D-Ala-O-Val-]3
157232-64-9 [RN]
cereulide (50 µg/mL in acetonitrile)
MFCD24448755

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 1341.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 203.4±3.0 kJ/mol
    Flash Point: 765.1±34.3 °C
    Index of Refraction: 1.447
    Molar Refractivity: 294.9±0.3 cm3
    #H bond acceptors: 24
    #H bond donors: 6
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 3
    ACD/LogP: -0.49
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 2.86
    ACD/KOC (pH 5.5): 73.85
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 2.86
    ACD/KOC (pH 7.4): 73.85
    Polar Surface Area: 332 Å2
    Polarizability: 116.9±0.5 10-24cm3
    Surface Tension: 30.5±3.0 dyne/cm
    Molar Volume: 1104.5±3.0 cm3

    Click to predict properties on the Chemicalize site


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