ChemSpider 2D Image | 1-{(2S)-2-[(4-{[(17beta)-3,17-Dihydroxyestra-1,3,5(10)-trien-17-yl]methyl}-1-piperazinyl)carbonyl]-1-pyrrolidinyl}-1-propanone | C31H45N3O4

1-{(2S)-2-[(4-{[(17β)-3,17-Dihydroxyestra-1,3,5(10)-trien-17-yl]methyl}-1-piperazinyl)carbonyl]-1-pyrrolidinyl}-1-propanone

  • Molecular FormulaC31H45N3O4
  • Average mass523.707 Da
  • Monoisotopic mass523.341003 Da
  • ChemSpider ID9213839

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-{(2S)-2-[(4-{[(17β)-3,17-Dihydroxyestra-1,3,5(10)-trien-17-yl]methyl}-1-piperazinyl)carbonyl]-1-pyrrolidinyl}-1-propanon [German] [ACD/IUPAC Name]
1-{(2S)-2-[(4-{[(17β)-3,17-Dihydroxyestra-1,3,5(10)-trien-17-yl]methyl}-1-piperazinyl)carbonyl]-1-pyrrolidinyl}-1-propanone [ACD/IUPAC Name]
1-{(2S)-2-[(4-{[(17β)-3,17-Dihydroxyestra-1,3,5(10)-trién-17-yl]méthyl}-1-pipérazinyl)carbonyl]-1-pyrrolidinyl}-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[(2S)-2-[[4-[[(17β)-3,17-dihydroxyestra-1,3,5(10)-trien-17-yl]methyl]-1-piperazinyl]carbonyl]-1-pyrrolidinyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 736.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 399.2±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 146.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 47.28
ACD/KOC (pH 5.5): 338.54
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 246.36
ACD/KOC (pH 7.4): 1763.93
Polar Surface Area: 84 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 428.1±3.0 cm3

Click to predict properties on the Chemicalize site


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