ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate | C30H46O7

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate

  • Molecular FormulaC30H46O7
  • Average mass518.682 Da
  • Monoisotopic mass518.324341 Da
  • ChemSpider ID19383441
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl-decanoat [German] [ACD/IUPAC Name]
Décanoate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-décahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulén-9a-yle [French] [ACD/IUPAC Name]
Decanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester [ACD/Index Name]
76423-69-3 [RN]
PHORBOL-13-DECANOATE

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

Density: 1.2±0.0 g/cm3
Boiling Point: 653.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 110.3±0.0 kJ/mol
Flash Point: 206.1±0.0 °C
Index of Refraction: 1.575
Molar Refractivity: 140.2±0.0 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1783.38
ACD/KOC (pH 5.5): 7393.28
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1783.16
ACD/KOC (pH 7.4): 7392.35
Polar Surface Area: 124 Å2
Polarizability: 55.6±0.0 10-24cm3
Surface Tension: 55.2±0.0 dyne/cm
Molar Volume: 423.9±0.0 cm3

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