ChemSpider 2D Image | (1R,2S,4S,5S,6R,8R,9S,10R,11R,15S,16R,18S,19R)-5,9-Diacetoxy-18-hydroxy-18-isopropenyl-4,8,16-trimethyl-13-phenyl-7,12,14,17-tetraoxahexacyclo[11.3.1.1~6,8~.1~11,15~.0~1,10~.0~2,6~]nonadec-19-yl benzo ate | C38H42O11

(1R,2S,4S,5S,6R,8R,9S,10R,11R,15S,16R,18S,19R)-5,9-Diacetoxy-18-hydroxy-18-isopropenyl-4,8,16-trimethyl-13-phenyl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadec-19-yl benzo ate

  • Molecular FormulaC38H42O11
  • Average mass674.734 Da
  • Monoisotopic mass674.272705 Da
  • ChemSpider ID28287493

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1R,2S,4S,5S,6R,8R,9S,10R,11R,15S,16R,18S,19R)-5,9-Diacetoxy-18-hydroxy-18-isopropenyl-4,8,16-trimethyl-13-phenyl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadec-19-yl benzo ate [ACD/IUPAC Name]
(1R,2S,4S,5S,6R,8R,9S,10R,11R,15S,16R,18S,19R)-5,9-Diacetoxy-18-hydroxy-18-isopropenyl-4,8,16-trimethyl-13-phenyl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadec-19-yl-benzo at [German] [ACD/IUPAC Name]
Benzoate de (1R,2S,4S,5S,6R,8R,9S,10R,11R,15S,16R,18S,19R)-5,9-diacétoxy-18-hydroxy-18-isopropényl-4,8,16-triméthyl-13-phényl-7,12,14,17-tétraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadéc -19-yle [French] [ACD/IUPAC Name]
trigochinin C

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

Density: 1.4±0.1 g/cm3
Boiling Point: 758.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.9±3.0 kJ/mol
Flash Point: 233.3±26.4 °C
Index of Refraction: 1.623
Molar Refractivity: 173.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 10.20
ACD/LogD (pH 5.5): 9.03
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1947520.88
ACD/LogD (pH 7.4): 9.03
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1947458.88
Polar Surface Area: 136 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 490.5±5.0 cm3

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