ChemSpider 2D Image | (1S)-1-[(8R,9R,10S,13S,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15-Tetradecahydro-13H-cyclopenta[a]phenanthren-13-yl]-3-buten-1-ol | C21H32O

(1S)-1-[(8R,9R,10S,13S,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15-Tetradecahydro-13H-cyclopenta[a]phenanthren-13-yl]-3-buten-1-ol

  • Molecular FormulaC21H32O
  • Average mass300.478 Da
  • Monoisotopic mass300.245331 Da
  • ChemSpider ID29278696

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(1S)-1-[(8R,9R,10S,13S,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15-Tetradecahydro-13H-cyclopenta[a]phenanthren-13-yl]-3-buten-1-ol [ACD/IUPAC Name]
(1S)-1-[(8R,9R,10S,13S,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15-Tetradecahydro-13H-cyclopenta[a]phenanthren-13-yl]-3-buten-1-ol [German] [ACD/IUPAC Name]
(1S)-1-[(8R,9R,10S,13S,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15-Tétradécahydro-13H-cyclopenta[a]phénanthrén-13-yl]-3-butén-1-ol [French] [ACD/IUPAC Name]
432-60-0 [RN]
allylestrenol [BAN] [INN] [JAN] [Wiki]
allyloestrenol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 421.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±6.0 kJ/mol
Flash Point: 149.8±16.4 °C
Index of Refraction: 1.537
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 16962.29
ACD/KOC (pH 5.5): 37072.49
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 16962.29
ACD/KOC (pH 7.4): 37072.49
Polar Surface Area: 20 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 293.9±3.0 cm3

Click to predict properties on the Chemicalize site


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