ChemSpider 2D Image | (6bS,8aS,11R,12aR,14bS)-11-(Hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-3-picenyl benzoate | C37H52O3

(6bS,8aS,11R,12aR,14bS)-11-(Hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-3-picenyl benzoate

  • Molecular FormulaC37H52O3
  • Average mass544.807 Da
  • Monoisotopic mass544.391663 Da
  • ChemSpider ID4477266

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(6bS,8aS,11R,12aR,14bS)-11-(Hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-3-picenyl benzoate [ACD/IUPAC Name]
(6bS,8aS,11R,12aR,14bS)-11-(Hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-3-picenyl-benzoat [German] [ACD/IUPAC Name]
2-Picenemethanol, 10-(benzoyloxy)-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydro-2,4a,6a,9,9,12a,14a-heptamethyl-, (2R,4aS,6aS,12aS,14bR)- [ACD/Index Name]
Benzoate de (6bS,8aS,11R,12aR,14bS)-11-(hydroxyméthyl)-4,4,6b,8a,11,12b,14b-heptaméthyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-3-picényle [French] [ACD/IUPAC Name]
Karounidiol 3-benzoate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 620.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 225.7±24.3 °C
Index of Refraction: 1.578
Molar Refractivity: 162.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 11.61
ACD/LogD (pH 5.5): 10.80
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.80
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 47 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 490.6±5.0 cm3

Click to predict properties on the Chemicalize site


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