ChemSpider 2D Image | (1aR,1bR,2R,4aR,7aS,7bR,8R,9R,9aS)-2-Hydroperoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(octanoyloxy)-5-oxo-1a,1b,2,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9 -yl benzoate | C35H46O10

(1aR,1bR,2R,4aR,7aS,7bR,8R,9R,9aS)-2-Hydroperoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(octanoyloxy)-5-oxo-1a,1b,2,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9 -yl benzoate

  • Molecular FormulaC35H46O10
  • Average mass626.734 Da
  • Monoisotopic mass626.309082 Da
  • ChemSpider ID30809238

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1aR,1bR,2R,4aR,7aS,7bR,8R,9R,9aS)-2-Hydroperoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(octanoyloxy)-5-oxo-1a,1b,2,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9 -yl benzoate [ACD/IUPAC Name]
(1aR,1bR,2R,4aR,7aS,7bR,8R,9R,9aS)-2-Hydroperoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(octanoyloxy)-5-oxo-1a,1b,2,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9 -yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (1aR,1bR,2R,4aR,7aS,7bR,8R,9R,9aS)-2-hydroperoxy-4a,7b-dihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-9a-(octanoyloxy)-5-oxo-1a,1b,2,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1, 2-e]azulén-9-yle [French] [ACD/IUPAC Name]
Octanoic acid, (1aR,1bR,2R,4aR,7aS,7bR,8R,9R,9aS)-9-(benzoyloxy)-1,1a,1b,2,4a,5,7a,7b,8,9-decahydro-2-hydroperoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1, 2-e]azulen-9a-yl ester [ACD/Index Name]
12-O-benzoyl-13-O-octanoyl-7β-hydroperoxy-6,7-dihydrophorbol-5-ene
Stelleracin E

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

Density: 1.3±0.1 g/cm3
Boiling Point: 765.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.9±3.0 kJ/mol
Flash Point: 237.0±26.4 °C
Index of Refraction: 1.606
Molar Refractivity: 163.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 116251.91
ACD/KOC (pH 5.5): 147024.55
ACD/LogD (pH 7.4): 6.97
ACD/BCF (pH 7.4): 116101.02
ACD/KOC (pH 7.4): 146833.70
Polar Surface Area: 160 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 475.2±5.0 cm3

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