ChemSpider 2D Image | (1'R,2R,4S,4'S,5S,6S,8'R,10'Z,13'R,14'Z,16'Z,20'R,21'R,24'S)-4,21',24'-Trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methyl-2-penten-2-yl]-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetrac yclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-2'-one | C36H52O8

(1'R,2R,4S,4'S,5S,6S,8'R,10'Z,13'R,14'Z,16'Z,20'R,21'R,24'S)-4,21',24'-Trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methyl-2-penten-2-yl]-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetrac yclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one

  • Molecular FormulaC36H52O8
  • Average mass612.793 Da
  • Monoisotopic mass612.366211 Da
  • ChemSpider ID32700292

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1'R,2R,4S,4'S,5S,6S,8'R,10'Z,13'R,14'Z,16'Z,20'R,21'R,24'S)-4,21',24'-Trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methyl-2-penten-2-yl]-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetrac ;yclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one [ACD/IUPAC Name]
(6R,23S)-5-O-demethyl-28-deoxy-25-[(1E)-1,3-dimethyl-1-buten-1-yl]-6,28-epoxy-23-hydroxy-milbemycin B
MFCD00866562
Nemadectin
Nemadectin???
UNII:1Y8VJ1G3TY

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 789.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.2 mmHg at 25°C
    Enthalpy of Vaporization: 130.8±6.0 kJ/mol
    Flash Point: 243.8±26.4 °C
    Index of Refraction: 1.579
    Molar Refractivity: 168.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 2
    ACD/LogP: 7.09
    ACD/LogD (pH 5.5): 6.36
    ACD/BCF (pH 5.5): 39935.61
    ACD/KOC (pH 5.5): 68428.43
    ACD/LogD (pH 7.4): 6.36
    ACD/BCF (pH 7.4): 39935.13
    ACD/KOC (pH 7.4): 68427.60
    Polar Surface Area: 115 Å2
    Polarizability: 66.9±0.5 10-24cm3
    Surface Tension: 51.4±5.0 dyne/cm
    Molar Volume: 507.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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