ChemSpider 2D Image | (1R,2R,3S,4S,6R,8R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-(diethylamino)ethyl]sulfanyl}acetate | C28H47NO4S

(1R,2R,3S,4S,6R,8R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[2-(diethylamino)ethyl]sulfanyl}acetate

  • Molecular FormulaC28H47NO4S
  • Average mass493.742 Da
  • Monoisotopic mass493.322571 Da
  • ChemSpider ID64855046

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1R,2R,3S,4S,6R,8R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[2-(diethylamino)ethyl]sulfanyl}acetate [ACD/IUPAC Name]
(1R,2R,3S,4S,6R,8R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl-{[2-(diethylamino)ethyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
{[2-(Diéthylamino)éthyl]sulfanyl}acétate de (1R,2R,3S,4S,6R,8R)-3-hydroxy-2,4,7,14-tétraméthyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tétradéc-6-yle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2-(diethylamino)ethyl]thio]-, (3aR,4R,5S,6S,8R,9aR)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester [ACD/Index Name]
55297-95-5 [RN]
MFCD01672098 [MDL number]
Tiamulin [Wiki]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 563.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±6.0 kJ/mol
    Flash Point: 294.3±30.1 °C
    Index of Refraction: 1.541
    Molar Refractivity: 140.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 9.08
    ACD/KOC (pH 5.5): 22.64
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 56.59
    ACD/KOC (pH 7.4): 141.12
    Polar Surface Area: 92 Å2
    Polarizability: 55.8±0.5 10-24cm3
    Surface Tension: 44.8±5.0 dyne/cm
    Molar Volume: 447.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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