ChemSpider 2D Image | (1R,2R,3R,5S,7R,8R,9S,10R,11S,14R)-5-Acetoxy-8,9,10-trihydroxy-3-isopropyl-10,14-dimethyl-6-methylene-15-oxatricyclo[9.3.1.0~2,7~]pentadec-14-yl butyrate | C26H42O8

(1R,2R,3R,5S,7R,8R,9S,10R,11S,14R)-5-Acetoxy-8,9,10-trihydroxy-3-isopropyl-10,14-dimethyl-6-methylene-15-oxatricyclo[9.3.1.02,7]pentadec-14-yl butyrate

  • Molecular FormulaC26H42O8
  • Average mass482.607 Da
  • Monoisotopic mass482.287964 Da
  • ChemSpider ID30771313

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,2R,3R,5S,7R,8R,9S,10R,11S,14R)-5-Acetoxy-8,9,10-trihydroxy-3-isopropyl-10,14-dimethyl-6-methylen-15-oxatricyclo[9.3.1.02,7]pentadec-14-ylbutyrat [German] [ACD/IUPAC Name]
(1R,2R,3R,5S,7R,8R,9S,10R,11S,14R)-5-Acetoxy-8,9,10-trihydroxy-3-isopropyl-10,14-dimethyl-6-methylene-15-oxatricyclo[9.3.1.02,7]pentadec-14-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (2S,4R,4aR,5R,6R,9S,10R,11S,12R,12aR)-2-(acetyloxy)tetradecahydro-10,11,12-trihydroxy-6,10-dimethyl-1-methylene-4-(1-methylethyl)-5,9-epoxybenzocyclodecen-6-yl ester [ACD/Index Name]
Butyrate de (1R,2R,3R,5S,7R,8R,9S,10R,11S,14R)-5-acétoxy-8,9,10-trihydroxy-3-isopropyl-10,14-diméthyl-6-méthylène-15-oxatricyclo[9.3.1.02,7]pentadéc-14-yle [French] [ACD/IUPAC Name]
krempfielin K

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

Density: 1.2±0.1 g/cm3
Boiling Point: 562.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 177.0±23.6 °C
Index of Refraction: 1.536
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 334.95
ACD/KOC (pH 5.5): 2233.51
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 334.95
ACD/KOC (pH 7.4): 2233.51
Polar Surface Area: 123 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 403.4±5.0 cm3

Click to predict properties on the Chemicalize site


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