ChemSpider 2D Image | (4S)-4-{[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-9-Ethenylidene-6a,6b,8a,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-4-picenyl]oxy}-2-pentanone | C35H54O2

(4S)-4-{[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-9-Ethenylidene-6a,6b,8a,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-4-picenyl]oxy}-2-pentanone

  • Molecular FormulaC35H54O2
  • Average mass506.802 Da
  • Monoisotopic mass506.412384 Da
  • ChemSpider ID8656734

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(4S)-4-{[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-9-Ethenyliden-6a,6b,8a,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-4-picenyl]oxy}-2-pentanon [German] [ACD/IUPAC Name]
(4S)-4-{[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-9-Ethenylidene-6a,6b,8a,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-4-picenyl]oxy}-2-pentanone [ACD/IUPAC Name]
(4S)-4-{[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-9-Éthénylidène-6a,6b,8a,11,11,14b-hexaméthyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-4-picényl]oxy}-2-pentanone [French] [ACD/IUPAC Name]
2-Pentanone, 4-[[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-9-ethenylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-6a,6b,8a,11,11,14b-hexamethyl-4-picenyl]oxy]-, (4S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 575.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 181.9±23.7 °C
Index of Refraction: 1.530
Molar Refractivity: 155.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 11.22
ACD/LogD (pH 5.5): 10.43
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.43
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 34.0±5.0 dyne/cm
Molar Volume: 501.9±5.0 cm3

Click to predict properties on the Chemicalize site


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