ChemSpider 2D Image | 3-[(1S,2R,4bS,6aS,7S,9aR)-1,4b,7-Trimethyl-2-[(2S)-2-methyl-2-oxiranyl]-4,10,11-trioxo-7-(3-oxopentyl)-1,3,4,4b,5,6,6a,7,10,11-decahydro-2H-benzo[4,5]indeno[1,7a-c]furan-1-yl]propanoic acid | C29H38O8

3-[(1S,2R,4bS,6aS,7S,9aR)-1,4b,7-Trimethyl-2-[(2S)-2-methyl-2-oxiranyl]-4,10,11-trioxo-7-(3-oxopentyl)-1,3,4,4b,5,6,6a,7,10,11-decahydro-2H-benzo[4,5]indeno[1,7a-c]furan-1-yl]propanoic acid

  • Molecular FormulaC29H38O8
  • Average mass514.607 Da
  • Monoisotopic mass514.256653 Da
  • ChemSpider ID78438198

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

2H,9H-Benz[4,5]indeno[1,7a-c]furan-1-propanoic acid, 1,3,4,4b,5,6,6a,7,10,11-decahydro-1,4b,7-trimethyl-2-[(2S)-2-methyloxiranyl]-4,10,11-trioxo-7-(3-oxopentyl)-, (1S,2R,4bS,6aS,7S,9aR)- [ACD/Index Name]
3-[(1S,2R,4bS,6aS,7S,9aR)-1,4b,7-Trimethyl-2-[(2S)-2-methyl-2-oxiranyl]-4,10,11-trioxo-7-(3-oxopentyl)-1,3,4,4b,5,6,6a,7,10,11-decahydro-2H-benzo[4,5]indeno[1,7a-c]furan-1-yl]propanoic acid [ACD/IUPAC Name]
3-[(1S,2R,4bS,6aS,7S,9aR)-1,4b,7-Trimethyl-2-[(2S)-2-methyl-2-oxiranyl]-4,10,11-trioxo-7-(3-oxopentyl)-1,3,4,4b,5,6,6a,7,10,11-decahydro-2H-benzo[4,5]indeno[1,7a-c]furan-1-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1S,2R,4bS,6aS,7S,9aR)-1,4b,7-triméthyl-2-[(2S)-2-méthyl-2-oxiranyl]-4,10,11-trioxo-7-(3-oxopentyl)-1,3,4,4b,5,6,6a,7,10,11-décahydro-2H-benzo[4,5]indéno[1,7a-c]furan-1-yl]propanoïque [French] [ACD/IUPAC Name]
Ganoboninone A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 670.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 107.5±6.0 kJ/mol
Flash Point: 217.7±25.0 °C
Index of Refraction: 1.572
Molar Refractivity: 131.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 4.44
ACD/KOC (pH 5.5): 53.54
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 398.9±5.0 cm3

Click to predict properties on the Chemicalize site


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