ChemSpider 2D Image | (3S,4R,5R,9R,10R,13R,14R,17R)-3-(Dimethylamino)-17-[(2R)-1-(4-isopropylidene-1-oxido-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclop enta[a]phenanthren-4-ol | C31H50N2O2

(3S,4R,5R,9R,10R,13R,14R,17R)-3-(Dimethylamino)-17-[(2R)-1-(4-isopropylidene-1-oxido-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclop enta[a]phenanthren-4-ol

  • Molecular FormulaC31H50N2O2
  • Average mass482.741 Da
  • Monoisotopic mass482.387238 Da
  • ChemSpider ID24702620

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,4R,5R,9R,10R,13R,14R,17R)-3-(Dimethylamino)-17-[(2R)-1-(4-isopropyliden-1-oxido-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclope nta[a]phenanthren-4-ol [German] [ACD/IUPAC Name]
(3S,4R,5R,9R,10R,13R,14R,17R)-3-(Dimethylamino)-17-[(2R)-1-(4-isopropylidene-1-oxido-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclop enta[a]phenanthren-4-ol [ACD/IUPAC Name]
(3S,4R,5R,9R,10R,13R,14R,17R)-3-(Diméthylamino)-17-[(2R)-1-(4-isopropylidène-1-oxydo-3,4-dihydro-2H-pyrrol-5-yl)-2-propanyl]-10,13-diméthyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclop enta[a]phénanthrén-4-ol [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486263/
plakinamine E

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

Density: 1.1±0.1 g/cm3
Boiling Point: 605.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 320.0±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 145.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 58.43
ACD/KOC (pH 5.5): 92.18
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 1286.26
ACD/KOC (pH 7.4): 2029.14
Polar Surface Area: 52 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 444.0±5.0 cm3

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