ChemSpider 2D Image | [(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-Dihydroxy-1,1,6,8-tetramethyl-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-3-yl]methyl 4-acetoxybenzoate | C37H40O9

[(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-Dihydroxy-1,1,6,8-tetramethyl-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-3-yl]methyl 4-acetoxybenzoate

  • Molecular FormulaC37H40O9
  • Average mass628.708 Da
  • Monoisotopic mass628.267212 Da
  • ChemSpider ID2319263

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-Dihydroxy-1,1,6,8-tetramethyl-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-3-yl]methyl 4-acetoxybenzoate [ACD/IUPAC Name]
[(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-Dihydroxy-1,1,6,8-tetramethyl-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-3-yl]methyl-4-acetoxybenzoat [German] [ACD/IUPAC Name]
4-Acétoxybenzoate de [(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-dihydroxy-1,1,6,8-tétraméthyl-5-oxo-9a-(2-phénylacétoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulén-3-yl]méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, (1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[[[4-(acetyloxy)benzoyl]oxy]methyl]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen -9a-yl ester [ACD/Index Name]
12-Deoxyphorbol-13-phenylacetate-20-(4-acetoxybenzoate)
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-α,1b-β,4,4a,7a-α,7b,8,9,9a-decahydro-4a-β,7b-α,9a-α-trihydroxy-3-(hydroxymethyl)-1,1,6,8-α-tetramethyl-, 3-(4-acetoxybenzoate) 9a-phenylacetate
74513-83-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 752.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 233.3±26.4 °C
Index of Refraction: 1.630
Molar Refractivity: 167.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16251.26
ACD/KOC (pH 5.5): 35953.39
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16248.97
ACD/KOC (pH 7.4): 35948.34
Polar Surface Area: 136 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 469.7±5.0 cm3

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