ChemSpider 2D Image | (1aR,1bS,4aR,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-9a-(isobutyryloxy)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E)-2-methyl-2 -butenoate | C29H40O8

(1aR,1bS,4aR,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-9a-(isobutyryloxy)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E)-2-methyl-2 -butenoate

  • Molecular FormulaC29H40O8
  • Average mass516.623 Da
  • Monoisotopic mass516.272339 Da
  • ChemSpider ID73993248

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-9a-(isobutyryloxy)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E)-2-methyl-2 -butenoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-9a-(isobutyryloxy)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl-(2E)-2-methyl-2 -butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1aR,1bS,4aR,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxyméthyl)-9a-(isobutyryloxy)-1,1,6,8-tétraméthyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1,2- e]azulén-9-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxopropoxy)-5-oxo-1H-cyclopropa[3,4]ben z[1,2-e]azulen-9-yl ester, (2E)- [ACD/Index Name]
12(S)-hydroxy-16-Heptadecynoic Acid
12-O-Tiglylphorbol-13 ?isobutyrate
12-O-Tiglylphorbol-13-isobutyrate
148019-74-3 [RN]
92214-54-5 [RN]
MFCD29049464

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 637.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.9±6.0 kJ/mol
    Flash Point: 202.9±25.0 °C
    Index of Refraction: 1.580
    Molar Refractivity: 135.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1154.72
    ACD/KOC (pH 5.5): 5416.51
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1154.53
    ACD/KOC (pH 7.4): 5415.62
    Polar Surface Area: 130 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 407.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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