ChemSpider 2D Image | 1-{4-[(3alpha,13alpha,14beta,17alpha)-3-Hydroxy-4,4,14-trimethylandrost-7-en-17-yl]-1H-pyrrol-2-yl}-2-methyl-1-propanone | C30H45NO2

1-{4-[(3α,13α,14β,17α)-3-Hydroxy-4,4,14-trimethylandrost-7-en-17-yl]-1H-pyrrol-2-yl}-2-methyl-1-propanone

  • Molecular FormulaC30H45NO2
  • Average mass451.684 Da
  • Monoisotopic mass451.345032 Da
  • ChemSpider ID25047171

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

1-{4-[(3α,13α,14β,17α)-3-Hydroxy-4,4,14-trimethylandrost-7-en-17-yl]-1H-pyrrol-2-yl}-2-methyl-1-propanon [German] [ACD/IUPAC Name]
1-{4-[(3α,13α,14β,17α)-3-Hydroxy-4,4,14-trimethylandrost-7-en-17-yl]-1H-pyrrol-2-yl}-2-methyl-1-propanone [ACD/IUPAC Name]
1-{4-[(3α,13α,14β,17α)-3-Hydroxy-4,4,14-triméthylandrost-7-én-17-yl]-1H-pyrrol-2-yl}-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-[(3α,13α,14β,17α)-3-hydroxy-4,4,14-trimethylandrost-7-en-17-yl]-1H-pyrrol-2-yl]-2-methyl- [ACD/Index Name]
LAXIRACEMOSIN A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 301.9±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 7.22
ACD/BCF (pH 5.5): 180116.00
ACD/KOC (pH 5.5): 201140.14
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 180118.97
ACD/KOC (pH 7.4): 201143.45
Polar Surface Area: 53 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 409.7±5.0 cm3

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