ChemSpider 2D Image | {(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,6,8-trimethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl}methyl
 (2Z)-2-methyl-2-butenoate | C32H44O9

{(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,6,8-trimethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl}methyl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC32H44O9
  • Average mass572.686 Da
  • Monoisotopic mass572.298523 Da
  • ChemSpider ID57641849
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(2Z)-2-Méthyl-2-buténoate de {(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acétoxyméthyl)-4a,7b-dihydroxy-1,6,8-triméthyl-9a-[(2-méthylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]b enzo[1,2-e]azulén-1-yl}méthyle [French] [ACD/IUPAC Name]
{(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,6,8-trimethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl}methyl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
{(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,6,8-trimethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl}methyl -(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, [(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa[3,4 ]benz[1,2-e]azulen-1-yl]methyl ester, (2Z)- [ACD/Index Name]
1255705-74-8 [RN]
12-deoxyphorbol-13-(2-methylbutyrate)-16-angelate-20-acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 660.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±6.0 kJ/mol
Flash Point: 203.9±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 149.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2628.74
ACD/KOC (pH 5.5): 9760.03
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2628.37
ACD/KOC (pH 7.4): 9758.63
Polar Surface Area: 136 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 460.1±5.0 cm3

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