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Search term: QNKISBVKIGAFCJ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | [(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-9a-(isobutyryloxy)-1,6,8-trimethyl-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 | C31H42O9

[(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-9a-(isobutyryloxy)-1,6,8-trimethyl-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 FormulaC31H42O9
  • Average mass558.660 Da
  • Monoisotopic mass558.282898 Da
  • ChemSpider ID57641847

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 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-9a-(isobutyryloxy)-1,6,8-triméthyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1,2 -e]azulén-1-yl]méthyle [French] [ACD/IUPAC Name]
[(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-9a-(isobutyryloxy)-1,6,8-trimethyl-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-9a-(isobutyryloxy)-1,6,8-trimethyl-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-oxopropoxy)-5-oxo-1H-cyclopropa[3, 4]benz[1,2-e]azulen-1-yl]methyl ester, (2Z)- [ACD/Index Name]
1255339-15-1 [RN]
12-deoxyphorbol-13-isobutyrate-16-angelate-20-acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 651.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±6.0 kJ/mol
Flash Point: 202.8±25.0 °C
Index of Refraction: 1.567
Molar Refractivity: 145.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1393.08
ACD/KOC (pH 5.5): 6195.21
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1392.88
ACD/KOC (pH 7.4): 6194.31
Polar Surface Area: 136 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 444.1±5.0 cm3

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