ChemSpider 2D Image | (3S,4aR,6aR,8aS,12aR,12bR,14aS,14bS)-8a-(Hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenol | C30H50O2

(3S,4aR,6aR,8aS,12aR,12bR,14aS,14bS)-8a-(Hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenol

  • Molecular FormulaC30H50O2
  • Average mass442.717 Da
  • Monoisotopic mass442.381073 Da
  • ChemSpider ID113612130

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,4aR,6aR,8aS,12aR,12bR,14aS,14bS)-8a-(Hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenol [German] [ACD/IUPAC Name]
(3S,4aR,6aR,8aS,12aR,12bR,14aS,14bS)-8a-(Hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenol [ACD/IUPAC Name]
(3S,4aR,6aR,8aS,12aR,12bR,14aS,14bS)-8a-(Hydroxyméthyl)-4,4,6a,11,11,12b,14b-heptaméthyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picénol [French] [ACD/IUPAC Name]
4a(2H)-Picenemethanol, 1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-, (4aS,6bR,8aR,10S,12aS,12bS,14aR,14bR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 520.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.3±6.0 kJ/mol
Flash Point: 209.9±24.7 °C
Index of Refraction: 1.551
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.17
ACD/LogD (pH 5.5): 8.60
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1142750.63
ACD/LogD (pH 7.4): 8.60
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1142750.63
Polar Surface Area: 40 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 418.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement