ChemSpider 2D Image | (1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,5,9-Triacetoxy-3a-(acetoxymethyl)-7a-hydroxy-1,1,6,9-tetramethyl-8-oxotetradecahydro-1H-cyclopropa[3,4]benzo[1,2-f]azulen-4-yl 2-methylpropanoate | C32H46O12

(1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,5,9-Triacetoxy-3a-(acetoxymethyl)-7a-hydroxy-1,1,6,9-tetramethyl-8-oxotetradecahydro-1H-cyclopropa[3,4]benzo[1,2-f]azulen-4-yl 2-methylpropanoate

  • Molecular FormulaC32H46O12
  • Average mass622.700 Da
  • Monoisotopic mass622.298950 Da
  • ChemSpider ID9976683

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,5,9-Triacetoxy-3a-(acetoxymethyl)-7a-hydroxy-1,1,6,9-tetramethyl-8-oxotetradecahydro-1H-cyclopropa[3,4]benzo[1,2-f]azulen-4-yl 2-methylpropanoate [ACD/IUPAC Name]
(1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,5,9-Triacetoxy-3a-(acetoxymethyl)-7a-hydroxy-1,1,6,9-tetramethyl-8-oxotetradecahydro-1H-cyclopropa[3,4]benzo[1,2-f]azulen-4-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,5,9-triacétoxy-3a-(acétoxyméthyl)-7a-hydroxy-1,1,6,9-tétraméthyl-8-oxotétradécahydro-1H-cyclopropa[3,4]benzo[1,2-f]azulén-4-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1aS,3R,3aR,4R,4aR,5S,6S,7aR,9S,9aR,9bS)-3,5,9-tris(acetyloxy)-3a-[(acetyloxy)methyl]tetradecahydro-7a-hydroxy-1,1,6,9-tetramethyl-8-oxo-1H-cyclopropa[3,4]benz[1,2-f]azulen- 4-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.9±6.0 kJ/mol
Flash Point: 188.8±25.0 °C
Index of Refraction: 1.535
Molar Refractivity: 152.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 660.36
ACD/KOC (pH 5.5): 3630.78
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 660.20
ACD/KOC (pH 7.4): 3629.90
Polar Surface Area: 169 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 491.2±5.0 cm3

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