ChemSpider 2D Image | (1R,3aR,3bS,4aR,6S,7S,7aR,8R,8aR,9aR)-1,4a,8-Triacetoxy-2,2,3b,6,8a-pentamethyl-4,9-dioxotetradecahydro-1H-cyclopenta[a]-s-indacen-7-yl butyrate | C30H42O10

(1R,3aR,3bS,4aR,6S,7S,7aR,8R,8aR,9aR)-1,4a,8-Triacetoxy-2,2,3b,6,8a-pentamethyl-4,9-dioxotetradecahydro-1H-cyclopenta[a]-s-indacen-7-yl butyrate

  • Molecular FormulaC30H42O10
  • Average mass562.648 Da
  • Monoisotopic mass562.277771 Da
  • ChemSpider ID22913412

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3aR,3bS,4aR,6S,7S,7aR,8R,8aR,9aR)-1,4a,8-Triacetoxy-2,2,3b,6,8a-pentamethyl-4,9-dioxotetradecahydro-1H-cyclopenta[a]-s-indacen-7-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (1R,3aR,3bS,4aR,6S,7S,7aR,8R,8aR,9aR)-1,4a,8-tris(acetyloxy)tetradecahydro-2,2,3b,6,8a-pentamethyl-4,9-dioxo-1H-cyclopent[a]-s-indacen-7-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 597.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 248.4±30.2 °C
Index of Refraction: 1.529
Molar Refractivity: 140.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1443.88
ACD/KOC (pH 5.5): 6356.10
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1443.88
ACD/KOC (pH 7.4): 6356.10
Polar Surface Area: 139 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 454.8±5.0 cm3

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