ChemSpider 2D Image | simplexin J | C32H52O11

simplexin J

  • Molecular FormulaC32H52O11
  • Average mass612.749 Da
  • Monoisotopic mass612.350952 Da
  • ChemSpider ID28185098

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S,13S)-5,12-Diacetoxy-3,13-dihydroxy-6-isopropyl-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadecan-4,9-diyl-dibutanoat [German] [ACD/IUPAC Name]
(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S,13S)-5,12-Diacetoxy-3,13-dihydroxy-6-isopropyl-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadecane-4,9-diyl dibutanoate [ACD/IUPAC Name]
Butanoic acid, (1S,2R,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-3,9-bis(acetyloxy)tetradecahydro-1,10-dihydroxy-1,6,10-trimethyl-4-(1-methylethyl)-5,12-epoxybenzocyclodecene-2,6-diyl ester [ACD/Index Name]
Dibutanoate de (1R,2S,3S,4R,5S,6R,7R,8R,9R,12S,13S)-5,12-diacétoxy-3,13-dihydroxy-6-isopropyl-3,9,13-triméthyl-15-oxatricyclo[6.6.1.02,7]pentadécane-4,9-diyle [French] [ACD/IUPAC Name]
simplexin J

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±6.0 kJ/mol
Flash Point: 192.1±25.0 °C
Index of Refraction: 1.520
Molar Refractivity: 156.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1035.92
ACD/KOC (pH 5.5): 5011.52
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1035.91
ACD/KOC (pH 7.4): 5011.51
Polar Surface Area: 155 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 513.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement