ChemSpider 2D Image | [(1bS,4aR,7bR,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6-trimethyl-5-oxo-9-(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-hydroxy-3-methoxyphen yl)acetate | C38H42O11

[(1bS,4aR,7bR,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6-trimethyl-5-oxo-9-(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-hydroxy-3-methoxyphen yl)acetate

  • Molecular FormulaC38H42O11
  • Average mass674.734 Da
  • Monoisotopic mass674.272705 Da
  • ChemSpider ID17347154

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(4-Hydroxy-3-méthoxyphényl)acétate de [(1bS,4aR,7bR,9R,9aS)-9a-acétoxy-4a,7b-dihydroxy-1,1,6-triméthyl-5-oxo-9-(2-phénylacétoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulé n-3-yl]méthyle [French] [ACD/IUPAC Name]
[(1bS,4aR,7bR,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6-trimethyl-5-oxo-9-(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-hydroxy-3-methoxyphen yl)acetate [ACD/IUPAC Name]
[(1bS,4aR,7bR,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6-trimethyl-5-oxo-9-(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-hydroxy-3-methoxyphen yl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-3-methoxy-, [(1bS,4aR,7bR,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6-trimethyl-5-oxo-9-[(2-phenylacetyl)oxy]-1H-cyclopropa[3,4]benz[ 1,2-e]azulen-3-yl]methyl ester [ACD/Index Name]
175796-50-6 [RN]
phorbol 12-phenylacetate 13-acetate 20-homovanillate
PPAHV

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

P266_SIGMA [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 790.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.5±3.0 kJ/mol
Flash Point: 242.6±26.4 °C
Index of Refraction: 1.636
Molar Refractivity: 175.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1209.58
ACD/KOC (pH 5.5): 5599.43
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1205.08
ACD/KOC (pH 7.4): 5578.61
Polar Surface Area: 166 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 66.7±5.0 dyne/cm
Molar Volume: 488.3±5.0 cm3

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