ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-[(4Z,7Z)-4,7-Decadienoyloxy]-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-y l benzoate | C37H46O8

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-[(4Z,7Z)-4,7-Decadienoyloxy]-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-y l benzoate

  • Molecular FormulaC37H46O8
  • Average mass618.756 Da
  • Monoisotopic mass618.319275 Da
  • ChemSpider ID30809236

  • 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,7Z)-4,7-Decadienoyloxy]-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-y l benzoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-[(4Z,7Z)-4,7-Decadienoyloxy]-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-y l-benzoat [German] [ACD/IUPAC Name]
4,7-Decadienoic 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-yl ester, (4Z,7Z)- [ACD/Index Name]
Benzoate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-[(4Z,7Z)-4,7-decadienoyloxy]-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,7Z)decadienoate
Stelleracin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 732.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 223.8±26.4 °C
Index of Refraction: 1.609
Molar Refractivity: 169.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 52901.25
ACD/KOC (pH 5.5): 83683.23
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 52893.18
ACD/KOC (pH 7.4): 83670.45
Polar Surface Area: 130 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 490.2±5.0 cm3

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