ChemSpider 2D Image | (3s,8s,9s,10r,13s,14s,17r)-3-Hydroxy-10,13-Dimethyl-17-[(2s,6s)-6-Methyl-3-Oxooctan-2-Yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-Tetradecahydro-16h-Cyclopenta[a]phenanthren-16-One | C28H44O3

(3s,8s,9s,10r,13s,14s,17r)-3-Hydroxy-10,13-Dimethyl-17-[(2s,6s)-6-Methyl-3-Oxooctan-2-Yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-Tetradecahydro-16h-Cyclopenta[a]phenanthren-16-One

  • Molecular FormulaC28H44O3
  • Average mass428.647 Da
  • Monoisotopic mass428.329041 Da
  • ChemSpider ID35033457

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,8S,9S,10R,13S,14S,17R)-3-Hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-2-octanyl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-on (non-preferred name) [German] [ACD/IUPAC Name]
(3S,8S,9S,10R,13S,14S,17R)-3-Hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxo-2-octanyl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one (non-preferred name) [ACD/IUPAC Name]
(3S,8S,9S,10R,13S,14S,17R)-3-Hydroxy-10,13-diméthyl-17-[(2S,6S)-6-méthyl-3-oxo-2-octanyl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tétradécahydro-16H-cyclopenta[a]phénanthrén-16-one (non-preferred name) [French] [ACD/IUPAC Name]
(3s,8s,9s,10r,13s,14s,17r)-3-Hydroxy-10,13-Dimethyl-17-[(2s,6s)-6-Methyl-3-Oxooctan-2-Yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-Tetradecahydro-16h-Cyclopenta[a]phenanthren-16-One
0T9

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

Density: 1.1±0.1 g/cm3
Boiling Point: 550.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 301.0±26.6 °C
Index of Refraction: 1.535
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4543.10
ACD/KOC (pH 5.5): 14438.63
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4543.10
ACD/KOC (pH 7.4): 14438.63
Polar Surface Area: 54 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 401.2±5.0 cm3

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