ChemSpider 2D Image | (1S,1aR,1bS,4aR,7aS,7bS,8R,9R)-9a-Acetoxy-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl palmitate | C38H60O9

(1S,1aR,1bS,4aR,7aS,7bS,8R,9R)-9a-Acetoxy-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl palmitate

  • Molecular FormulaC38H60O9
  • Average mass660.878 Da
  • Monoisotopic mass660.423706 Da
  • ChemSpider ID110599

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,1aR,1bS,4aR,7aS,7bS,8R,9R)-9a-Acetoxy-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl palmitate [ACD/IUPAC Name]
(1S,1aR,1bS,4aR,7aS,7bS,8R,9R)-9a-Acetoxy-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-ylpalmitat [German] [ACD/IUPAC Name]
Hexadecanoic acid, (1S,1aR,1bS,4aR,7aS,7bS,8R,9R)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9- yl ester [ACD/Index Name]
Palmitate de (1S,1aR,1bS,4aR,7aS,7bS,8R,9R)-9a-acétoxy-4a,7b-dihydroxy-1,3-bis(hydroxyméthyl)-1,6,8-triméthyl-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-Hexadecanoyl-16-hydroxyphorbol-13-acetate
12-O-Palmitoyl-16-hydroxyphorbol-13-acetate
53202-98-5 [RN]
croton factor F1
Hexadecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropal(3,4)benz(1,2-e)azulen-9-yl ester
PHORBOL-13-ACETATE, 12-O-PALMITOYL-16-HYDROXY

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

NSC 338250 [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: 747.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.4±6.0 kJ/mol
Flash Point: 220.8±26.4 °C
Index of Refraction: 1.559
Molar Refractivity: 179.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 7.73
ACD/BCF (pH 5.5): 443260.38
ACD/KOC (pH 5.5): 383221.91
ACD/LogD (pH 7.4): 7.73
ACD/BCF (pH 7.4): 443192.22
ACD/KOC (pH 7.4): 383163.00
Polar Surface Area: 151 Å2
Polarizability: 71.0±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 554.9±5.0 cm3

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