ChemSpider 2D Image | (1R,2S,3S,4S,5R,6S,8R,13S,16R,19S,20R,21S)-14-Ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1~2,5~.0~1,13~.0~3,8~.0~8,12~.0~16,20~]docos-21-yl acetate | C27H41NO8

(1R,2S,3S,4S,5R,6S,8R,13S,16R,19S,20R,21S)-14-Ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-21-yl acetate

  • Molecular FormulaC27H41NO8
  • Average mass507.616 Da
  • Monoisotopic mass507.283203 Da
  • ChemSpider ID64866630

  • defined stereocentres - 10 of 13 defined stereocentres

More details:

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

(1R,2S,3S,4S,5R,6S,8R,13S,16R,19S,20R,21S)-14-Ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-21-yl acetate [ACD/IUPAC Name]
(1R,2S,3S,4S,5R,6S,8R,13S,16R,19S,20R,21S)-14-Ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-21-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1R,2S,3S,4S,5R,6S,8R,13S,16R,19S,20R,21S)-14-éthyl-2-hydroxy-4,6,19-triméthoxy-16-méthyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-21-yle [French] [ACD/IUPAC Name]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 597.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±6.0 kJ/mol
    Flash Point: 315.2±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 128.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.66
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 32.71
    ACD/KOC (pH 7.4): 351.43
    Polar Surface Area: 96 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 54.7±5.0 dyne/cm
    Molar Volume: 382.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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