ChemSpider 2D Image | messagenin | C29H48O3

messagenin

  • Molecular FormulaC29H48O3
  • Average mass444.690 Da
  • Monoisotopic mass444.360352 Da
  • ChemSpider ID30791216

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β)-3,28-Dihydroxy-30-norlupan-20-one
1-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-Hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-1-yl]ethanon [German] [ACD/IUPAC Name]
1-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-Hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-1-yl]ethanone [ACD/IUPAC Name]
1-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-Hydroxy-3a-(hydroxyméthyl)-5a,5b,8,8,11a-pentaméthylicosahydro-1H-cyclopenta[a]chrysén-1-yl]éthanone [French] [ACD/IUPAC Name]
18211-63-7 [RN]
Ethanone, 1-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-eicosahydro-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1H-cyclopenta[a]chrysen-1-yl]- [ACD/Index Name]
messagenin
1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-Hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-1-yl]ethan-1-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 539.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 293.8±16.9 °C
Index of Refraction: 1.526
Molar Refractivity: 129.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20280.17
ACD/KOC (pH 5.5): 42129.66
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20280.17
ACD/KOC (pH 7.4): 42129.66
Polar Surface Area: 58 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 420.8±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement