ChemSpider 2D Image | 1-{(3R,3aR,5aS,6R,7R,9aS,9bS)-6-[(4R,5S)-2,2-Dimethyl-5-(3-methyl-1,3-butadien-2-yl)-1,3-dioxolan-4-yl]-3a,6-dimethyl-3-[(2R)-6-methyl-2-heptanyl]dodecahydro-1H-cyclopenta[a]naphthalen-7-yl}-2-propen- 1-one | C36H58O3

1-{(3R,3aR,5aS,6R,7R,9aS,9bS)-6-[(4R,5S)-2,2-Dimethyl-5-(3-methyl-1,3-butadien-2-yl)-1,3-dioxolan-4-yl]-3a,6-dimethyl-3-[(2R)-6-methyl-2-heptanyl]dodecahydro-1H-cyclopenta[a]naphthalen-7-yl}-2-propen- 1-one

  • Molecular FormulaC36H58O3
  • Average mass538.844 Da
  • Monoisotopic mass538.438599 Da
  • ChemSpider ID9213980

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

1-{(3R,3aR,5aS,6R,7R,9aS,9bS)-6-[(4R,5S)-2,2-Diméthyl-5-(3-méthyl-1,3-butadién-2-yl)-1,3-dioxolan-4-yl]-3a,6-diméthyl-3-[(2R)-6-méthyl-2-heptanyl]dodécahydro-1H-cyclopenta[a]naphtalén-7-yl}-2-propén-1 -one [French] [ACD/IUPAC Name]
1-{(3R,3aR,5aS,6R,7R,9aS,9bS)-6-[(4R,5S)-2,2-Dimethyl-5-(3-methyl-1,3-butadien-2-yl)-1,3-dioxolan-4-yl]-3a,6-dimethyl-3-[(2R)-6-methyl-2-heptanyl]dodecahydro-1H-cyclopenta[a]naphthalen-7-yl}-2-propen- 1-one [ACD/IUPAC Name]
1-{(3R,3aR,5aS,6R,7R,9aS,9bS)-6-[(4R,5S)-2,2-Dimethyl-5-(3-methyl-1,3-butadien-2-yl)-1,3-dioxolan-4-yl]-3a,6-dimethyl-3-[(2R)-6-methyl-2-heptanyl]dodecahydro-1H-cyclopenta[a]naphthalin-7-yl}-2-propen- 1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-[(3R,3aR,5aS,6R,7R,9aS,9bS)-3-[(1R)-1,5-dimethylhexyl]-6-[(4R,5S)-2,2-dimethyl-5-(2-methyl-1-methylene-2-propen-1-yl)-1,3-dioxolan-4-yl]dodecahydro-3a,6-dimethyl-1H-benz[e]inden-7-yl ]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 599.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 309.6±16.5 °C
Index of Refraction: 1.492
Molar Refractivity: 162.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 11.65
ACD/LogD (pH 5.5): 10.31
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 9690278.00
ACD/LogD (pH 7.4): 10.31
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 9690278.00
Polar Surface Area: 36 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 560.0±3.0 cm3

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