ChemSpider 2D Image | (1R,3aS,3bS,5aR,11aR,12aS,14aR)-3a,14a-Dimethyl-6-methylene-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]tetradecahydro-1H,9H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-d]oxocin-9-one | C30H44O3

(1R,3aS,3bS,5aR,11aR,12aS,14aR)-3a,14a-Dimethyl-6-methylene-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]tetradecahydro-1H,9H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-d]oxocin-9-one

  • Molecular FormulaC30H44O3
  • Average mass452.669 Da
  • Monoisotopic mass452.329041 Da
  • ChemSpider ID29419429

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3aS,3bS,5aR,11aR,12aS,14aR)-3a,14a-Dimethyl-6-methylen-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]tetradecahydro-1H,9H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-d]oxocin-9-on [German] [ACD/IUPAC Name]
(1R,3aS,3bS,5aR,11aR,12aS,14aR)-3a,14a-Dimethyl-6-methylene-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]tetradecahydro-1H,9H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-d]oxocin-9-one [ACD/IUPAC Name]
(1R,3aS,3bS,5aR,11aR,12aS,14aR)-3a,14a-Diméthyl-6-méthylène-1-[(2R)-6-méthyl-4-oxo-5-heptén-2-yl]tétradécahydro-1H,9H-cyclopenta[5,6]cyclopropa[1,8a]naphto[2,1-d]oxocin-9-one [French] [ACD/IUPAC Name]
1H,9H,12H-Cyclopenta[5,6]cyclopropa[1,8a]naphth[2,1-d]oxocin-9-one, 1-[(1R)-1,5-dimethyl-3-oxo-4-hexen-1-yl]tetradecahydro-3a,14a-dimethyl-6-methylene-, (1R,3aS,3bS,5aR,11aR,12aS,14aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 585.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 247.1±25.4 °C
Index of Refraction: 1.544
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 99193.20
ACD/KOC (pH 5.5): 131238.30
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 99193.20
ACD/KOC (pH 7.4): 131238.30
Polar Surface Area: 43 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 417.5±5.0 cm3

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