Found 2 results

Search term: BICTWZOWVNZBMV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2S,4aR,7S,8S)-7-Acetyl-8-(cyanomethyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl acetate | C22H31NO3

(2S,4aR,7S,8S)-7-Acetyl-8-(cyanomethyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl acetate

  • Molecular FormulaC22H31NO3
  • Average mass357.486 Da
  • Monoisotopic mass357.230408 Da
  • ChemSpider ID30650354

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(2S,4aR,7S,8S)-7-Acetyl-8-(cyanmethyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl-acetat [German] [ACD/IUPAC Name]
(2S,4aR,7S,8S)-7-Acetyl-8-(cyanomethyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl acetate [ACD/IUPAC Name]
1-Phenanthreneacetonitrile, 2-acetyl-7-(acetyloxy)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-2,4b-dimethyl-, (1S,2S,4bR,7S)- [ACD/Index Name]
Acétate de (2S,4aR,7S,8S)-7-acétyl-8-(cyanométhyl)-4a,7-diméthyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodécahydro-2-phénanthrényle [French] [ACD/IUPAC 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: 490.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 212.8±18.9 °C
Index of Refraction: 1.526
Molar Refractivity: 99.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 635.61
ACD/KOC (pH 5.5): 3532.87
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 635.61
ACD/KOC (pH 7.4): 3532.87
Polar Surface Area: 67 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 323.6±5.0 cm3

Click to predict properties on the Chemicalize site


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