ChemSpider 2D Image | (3Z,5E,7S,8R,10R,11Z,13R,14S,15R,17R,20S,22S)-22-[(2R,3Z)-3,5-Hexadien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17-tetramethyloxacyclodocosa-3,5,11-trien-2-one | C31H50O6

(3Z,5E,7S,8R,10R,11Z,13R,14S,15R,17R,20S,22S)-22-[(2R,3Z)-3,5-Hexadien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17-tetramethyloxacyclodocosa-3,5,11-trien-2-one

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID23486968
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3Z,5E,7S,8R,10R,11Z,13R,14S,15R,17R,20S,22S)-22-[(2R,3Z)-3,5-Hexadien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17-tetramethyloxacyclodocosa-3,5,11-trien-2-on [German] [ACD/IUPAC Name]
(3Z,5E,7S,8R,10R,11Z,13R,14S,15R,17R,20S,22S)-22-[(2R,3Z)-3,5-Hexadien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17-tetramethyloxacyclodocosa-3,5,11-trien-2-one [ACD/IUPAC Name]
(3Z,5E,7S,8R,10R,11Z,13R,14S,15R,17R,20S,22S)-22-[(2R,3Z)-3,5-Hexadién-2-yl]-8,10,14,20-tétrahydroxy-7,13,15,17-tétraméthyloxacyclodocosa-3,5,11-trién-2-one [French] [ACD/IUPAC Name]
Oxacyclodocosa-3,5,11-trien-2-one, 8,10,14,20-tetrahydroxy-7,13,15,17-tetramethyl-22-[(1R,2Z)-1-methyl-2,4-pentadien-1-yl]-, (3Z,5E,7S,8R,10R,11Z,13R,14S,15R,17R,20S,22S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 700.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.2±6.0 kJ/mol
Flash Point: 217.9±26.4 °C
Index of Refraction: 1.494
Molar Refractivity: 150.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1567.15
ACD/KOC (pH 5.5): 6739.96
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1567.15
ACD/KOC (pH 7.4): 6739.96
Polar Surface Area: 107 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 515.9±3.0 cm3

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