ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-[(4Z)-4-Decenoyloxy]-4a,7b-dihydroxy-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 benzoa te | C37H48O8

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-[(4Z)-4-Decenoyloxy]-4a,7b-dihydroxy-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 benzoa te

  • Molecular FormulaC37H48O8
  • Average mass620.772 Da
  • Monoisotopic mass620.334900 Da
  • ChemSpider ID30809235

  • 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

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-[(4Z)-4-Decenoyloxy]-4a,7b-dihydroxy-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 benzoa te [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-[(4Z)-4-Decenoyloxy]-4a,7b-dihydroxy-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-benzoa t [German] [ACD/IUPAC Name]
4-Decenoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(benzoyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-y l ester, (4Z)- [ACD/Index Name]
Benzoate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-[(4Z)-4-decenoyloxy]-4a,7b-dihydroxy-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]
12-O-benzoylphorbol 13-(4Z)decenoate
Stelleracin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 722.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 219.3±26.4 °C
Index of Refraction: 1.599
Molar Refractivity: 169.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 7.37
ACD/BCF (pH 5.5): 234032.17
ACD/KOC (pH 5.5): 242606.27
ACD/LogD (pH 7.4): 7.37
ACD/BCF (pH 7.4): 233996.47
ACD/KOC (pH 7.4): 242569.23
Polar Surface Area: 130 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 496.8±5.0 cm3

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