ChemSpider 2D Image | (2S,4aR,4bR,6aS,7aS,8aS,8bR,8cS,9R)-9-Hydroxy-4a,6a-dimethyl-7-oxo-1,2,3,4,4a,4b,5,6,6a,7,7a,8,8a,8b,8c,9-hexadecahydrocyclopropa[4,5]cyclopenta[1,2-a]phenanthren-2-yl pivalate | C25H36O4

(2S,4aR,4bR,6aS,7aS,8aS,8bR,8cS,9R)-9-Hydroxy-4a,6a-dimethyl-7-oxo-1,2,3,4,4a,4b,5,6,6a,7,7a,8,8a,8b,8c,9-hexadecahydrocyclopropa[4,5]cyclopenta[1,2-a]phenanthren-2-yl pivalate

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID52563734

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2S,4aR,4bR,6aS,7aS,8aS,8bR,8cS,9R)-9-Hydroxy-4a,6a-dimethyl-7-oxo-1,2,3,4,4a,4b,5,6,6a,7,7a,8,8a,8b,8c,9-hexadecahydrocyclopropa[4,5]cyclopenta[1,2-a]phenanthren-2-yl pivalate [ACD/IUPAC Name]
(2S,4aR,4bR,6aS,7aS,8aS,8bR,8cS,9R)-9-Hydroxy-4a,6a-dimethyl-7-oxo-1,2,3,4,4a,4b,5,6,6a,7,7a,8,8a,8b,8c,9-hexadecahydrocyclopropa[4,5]cyclopenta[1,2-a]phenanthren-2-ylpivalat [German] [ACD/IUPAC Name]
82543-09-7 [RN]
Pivalate de (2S,4aR,4bR,6aS,7aS,8aS,8bR,8cS,9R)-9-hydroxy-4a,6a-diméthyl-7-oxo-1,2,3,4,4a,4b,5,6,6a,7,7a,8,8a,8b,8c,9-hexadécahydrocyclopropa[4,5]cyclopenta[1,2-a]phénanthrén-2-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, (2S,4aR,4bR,6aS,7aS,8aS,8bR,8cS,9R)-1,2,3,4,4a,4b,5,6,6a,7,7a,8,8a,8b,8c,9-hexadecahydro-9-hydroxy-4a,6a-dimethyl-7-oxocyclopropa[4,5]cyclopenta[1,2-a]phenanthren-2-yl e ster [ACD/Index Name]
(3H-Cycloprop[15,16]androsta-5,15-dien-17-one,3-(2,2-dimethyl-1-)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 515.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.6±6.0 kJ/mol
Flash Point: 169.3±23.6 °C
Index of Refraction: 1.564
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 578.89
ACD/KOC (pH 5.5): 3304.20
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 578.89
ACD/KOC (pH 7.4): 3304.20
Polar Surface Area: 64 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 340.5±5.0 cm3

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