ChemSpider 2D Image | [(1S,3R,4aR,4bS,6aR,7S,10aR,10bS,12aS)-1-Acetoxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)-4b,7,10a-trimethylhexadecahydro-1H-naphtho[2,1-f]isochromen-7-yl]methyl acetate | C29H42O8

[(1S,3R,4aR,4bS,6aR,7S,10aR,10bS,12aS)-1-Acetoxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)-4b,7,10a-trimethylhexadecahydro-1H-naphtho[2,1-f]isochromen-7-yl]methyl acetate

  • Molecular FormulaC29H42O8
  • Average mass518.639 Da
  • Monoisotopic mass518.287964 Da
  • ChemSpider ID24708707

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

[(1S,3R,4aR,4bS,6aR,7S,10aR,10bS,12aS)-1-Acetoxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)-4b,7,10a-trimethylhexadecahydro-1H-naphtho[2,1-f]isochromen-7-yl]methyl acetate [ACD/IUPAC Name]
[(1S,3R,4aR,4bS,6aR,7S,10aR,10bS,12aS)-1-Acetoxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)-4b,7,10a-trimethylhexadecahydro-1H-naphtho[2,1-f]isochromen-7-yl]methyl-acetat [German] [ACD/IUPAC Name]
2(5H)-Furanone, 4-[(1S,3R,4aR,4bS,6aR,7S,10aR,10bS,12aS)-1-(acetyloxy)-7-[(acetyloxy)methyl]hexadecahydro-4b,7,10a-trimethyl-1H-phenanthro[2,1-c]pyran-3-yl]-5-hydroxy- [ACD/Index Name]
Acétate de [(1S,3R,4aR,4bS,6aR,7S,10aR,10bS,12aS)-1-acétoxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)-4b,7,10a-triméthylhexadécahydro-1H-naphto[2,1-f]isochromén-7-yl]méthyle [French] [ACD/IUPAC Name]
petrosaspongiolide N

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

Density: 1.2±0.1 g/cm3
Boiling Point: 636.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±6.0 kJ/mol
Flash Point: 203.0±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 134.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 930.17
ACD/KOC (pH 5.5): 4639.73
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 926.28
ACD/KOC (pH 7.4): 4620.30
Polar Surface Area: 108 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 419.6±5.0 cm3

Click to predict properties on the Chemicalize site


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