ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bR,8R,9R,9aS)-4a,7b,9a-Trihydroxy-3-(hydroxymethyl)-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 decanoate | C30H46O7

(1aR,1bS,4aR,7aS,7bR,8R,9R,9aS)-4a,7b,9a-Trihydroxy-3-(hydroxymethyl)-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 decanoate

  • Molecular FormulaC30H46O7
  • Average mass518.682 Da
  • Monoisotopic mass518.324341 Da
  • ChemSpider ID137959

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bR,8R,9R,9aS)-4a,7b,9a-Trihydroxy-3-(hydroxymethyl)-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 decanoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bR,8R,9R,9aS)-4a,7b,9a-Trihydroxy-3-(hydroxymethyl)-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-decanoat [German] [ACD/IUPAC Name]
Décanoate de (1aR,1bS,4aR,7aS,7bR,8R,9R,9aS)-4a,7b,9a-trihydroxy-3-(hydroxyméthyl)-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]
Decanoic acid, (1aR,1bS,4aR,7aS,7bR,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9a-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
Decanoic acid, (1aR,1bS,4aR,7aS,7bR,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9a-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester [ACD/Index Name]
76423-68-2 [RN]
Phobol-12-Decanoate
PHORBOL-12-DECANOATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 649.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±6.0 kJ/mol
Flash Point: 204.3±25.0 °C
Index of Refraction: 1.576
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13446.05
ACD/KOC (pH 5.5): 31393.24
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13444.36
ACD/KOC (pH 7.4): 31389.28
Polar Surface Area: 124 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 423.9±5.0 cm3

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