ChemSpider 2D Image | (1R,2R,6R,10S,11S,15R,17R)-13-Heptadecyl-6-hydroxy-8-(hydroxymethyl)-15-isopropenyl-4,17-dimethyl-12,14,18-trioxapentacyclo[11.4.1.0~1,10~.0~2,6~.0~11,15~]octadeca-3,8-dien-5-one | C38H60O6

(1R,2R,6R,10S,11S,15R,17R)-13-Heptadecyl-6-hydroxy-8-(hydroxymethyl)-15-isopropenyl-4,17-dimethyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one

  • Molecular FormulaC38H60O6
  • Average mass612.879 Da
  • Monoisotopic mass612.438965 Da
  • ChemSpider ID8614173

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1R,2R,6R,10S,11S,15R,17R)-13-Heptadecyl-6-hydroxy-8-(hydroxymethyl)-15-isopropenyl-4,17-dimethyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-on [German] [ACD/IUPAC Name]
(1R,2R,6R,10S,11S,15R,17R)-13-Heptadecyl-6-hydroxy-8-(hydroxymethyl)-15-isopropenyl-4,17-dimethyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one [ACD/IUPAC Name]
(1R,2R,6R,10S,11S,15R,17R)-13-Heptadécyl-6-hydroxy-8-(hydroxyméthyl)-15-isopropényl-4,17-diméthyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadéca-3,8-dién-5-one [French] [ACD/IUPAC Name]
7H-2,9b-Epoxyazuleno[4',5':5,6]benzo[1,2-d]-1,3-dioxol-7-one, 2-heptadecyl-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-5-(hydroxymethyl)-8,10-dimethyl-11a-(1-methylethenyl)-, (3aS,3bS,6aR,9aR,9bR,10R ,11aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 706.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.2±6.0 kJ/mol
Flash Point: 209.7±26.4 °C
Index of Refraction: 1.551
Molar Refractivity: 175.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 11.36
ACD/LogD (pH 5.5): 10.65
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.65
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 85 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 548.7±5.0 cm3

Click to predict properties on the Chemicalize site


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