ChemSpider 2D Image | (3S,5R,9R,10R,13R,14R,17R)-3-(Dimethylamino)-17-[(2R)-1-(4-isopropylidene-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-1,2,3,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-4H-cyclopenta[a]phen anthren-4-one | C31H48N2O

(3S,5R,9R,10R,13R,14R,17R)-3-(Dimethylamino)-17-[(2R)-1-(4-isopropylidene-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-1,2,3,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-4H-cyclopenta[a]phen anthren-4-one

  • Molecular FormulaC31H48N2O
  • Average mass464.726 Da
  • Monoisotopic mass464.376678 Da
  • ChemSpider ID24700513

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,5R,9R,10R,13R,14R,17R)-3-(Dimethylamino)-17-[(2R)-1-(4-isopropyliden-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-1,2,3,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-4H-cyclopenta[a]phena nthren-4-on [German] [ACD/IUPAC Name]
(3S,5R,9R,10R,13R,14R,17R)-3-(Dimethylamino)-17-[(2R)-1-(4-isopropylidene-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-1,2,3,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-4H-cyclopenta[a]phen anthren-4-one [ACD/IUPAC Name]
(3S,5R,9R,10R,13R,14R,17R)-3-(Diméthylamino)-17-[(2R)-1-(4-isopropylidène-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-diméthyl-1,2,3,5,6,9,10,11,12,13,14,15,16,17-tétradécahydro-4H-cyclopenta[a]phén anthrén-4-one [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL482404/
plakinamine F

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.0±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 140.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 5.27
ACD/KOC (pH 5.5): 11.47
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 831.45
ACD/KOC (pH 7.4): 1810.77
Polar Surface Area: 33 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 406.0±7.0 cm3

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