ChemSpider 2D Image | yl ester | C32H46O9

yl ester

  • Molecular FormulaC32H46O9
  • Average mass574.702 Da
  • Monoisotopic mass574.314209 Da
  • ChemSpider ID437382

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-3-(acetoxymethyl)-4a,7b-dihydroxy-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 octanoate [ACD/IUPAC Name]
(1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-3-(acetoxymethyl)-4a,7b-dihydroxy-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-octanoat [German] [ACD/IUPAC Name]
Octanoate de (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-acétoxy-3-(acétoxyméthyl)-4a,7b-dihydroxy-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]
Octanoic acid, (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-3-[(acetyloxy)methyl]-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-
Octanoic acid, (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-3-[(acetyloxy)methyl]-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9- yl ester [ACD/Index Name]
yl ester
12-O-Octanoylisophorbol 13,20-diacetate
Octanoic acid, (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-3-[(acetyloxy)methyl]-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester

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

AIDS159691 [DBID]
AIDS-159691 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 648.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±6.0 kJ/mol
Flash Point: 198.5±25.0 °C
Index of Refraction: 1.556
Molar Refractivity: 150.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8373.36
ACD/KOC (pH 5.5): 22366.69
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8371.85
ACD/KOC (pH 7.4): 22362.66
Polar Surface Area: 136 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 467.0±5.0 cm3

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