ChemSpider 2D Image | (1S,3S,10R,11S,12S,16R)-11-Hydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-(5-methyl-2-pyridinyl)-1-propen-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione | C29H43NO4

(1S,3S,10R,11S,12S,16R)-11-Hydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-(5-methyl-2-pyridinyl)-1-propen-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione

  • Molecular FormulaC29H43NO4
  • Average mass469.656 Da
  • Monoisotopic mass469.319214 Da
  • ChemSpider ID23261933

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3S,10R,11S,12S,16R)-11-Hydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-(5-methyl-2-pyridinyl)-1-propen-2-yl]-4-oxabicyclo[14.1.0]heptadecan-5,9-dion [German] [ACD/IUPAC Name]
(1S,3S,10R,11S,12S,16R)-11-Hydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-(5-methyl-2-pyridinyl)-1-propen-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione [ACD/IUPAC Name]
(1S,3S,10R,11S,12S,16R)-11-Hydroxy-8,8,10,12-tétraméthyl-3-[(1E)-1-(5-méthyl-2-pyridinyl)-1-propén-2-yl]-4-oxabicyclo[14.1.0]heptadécane-5,9-dione [French] [ACD/IUPAC Name]
(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-(5-methylpyridin-2-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
4-Oxabicyclo[14.1.0]heptadecane-5,9-dione, 11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(5-methyl-2-pyridinyl)ethenyl]-, (1S,3S,10R,11S,12S,16R)- [ACD/Index Name]
(2S,4S,10R,11S,17S)-11-(R)-Hydroxy-8,8,10,12-tetramethyl-3-[1-methyl-2-(5-methyl-pyridin-2-yl)-vinyl]-4-oxa-bicyclo[14.1.0]heptadecane-5,9-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL435745/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 632.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.4±31.5 °C
Index of Refraction: 1.514
Molar Refractivity: 136.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2622.57
ACD/KOC (pH 5.5): 9050.21
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3387.77
ACD/KOC (pH 7.4): 11690.86
Polar Surface Area: 76 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 454.3±3.0 cm3

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