ChemSpider 2D Image | [(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,6,8-trimethyl-5-oxo-9a-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl]methyl 2-met hylbutanoate | C35H44O9

[(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,6,8-trimethyl-5-oxo-9a-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl]methyl 2-met hylbutanoate

  • Molecular FormulaC35H44O9
  • Average mass608.719 Da
  • Monoisotopic mass608.298523 Da
  • ChemSpider ID35518533

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

[(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,6,8-trimethyl-5-oxo-9a-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl]methyl 2-met hylbutanoate [ACD/IUPAC Name]
[(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,6,8-trimethyl-5-oxo-9a-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl]methyl-2-met hylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de [(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acétoxyméthyl)-4a,7b-dihydroxy-1,6,8-triméthyl-5-oxo-9a-(2-phénylacétoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1,2-e]azu lén-1-yl]méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, (1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-[(2-methyl-1-oxobutoxy)methyl]-5-oxo-9aH-cyclopropa[3,4]b enz[1,2-e]azulen-9a-yl ester [ACD/Index Name]
Candletoxin 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: 699.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 214.5±25.0 °C
Index of Refraction: 1.590
Molar Refractivity: 160.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4655.69
ACD/KOC (pH 5.5): 14693.84
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4655.02
ACD/KOC (pH 7.4): 14691.74
Polar Surface Area: 136 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 476.9±5.0 cm3

Click to predict properties on the Chemicalize site


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