ChemSpider 2D Image | krempfielin B | C25H42O6

krempfielin B

  • Molecular FormulaC25H42O6
  • Average mass438.597 Da
  • Monoisotopic mass438.298126 Da
  • ChemSpider ID27025713
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1S,2R,6R,7R,8R,9R,12S,13S,14S)-13,14-Dihydroxy-6-isopropyl-12-methoxy-9,13-dimethyl-3-methylen-15-oxatricyclo[6.6.1.02,7]pentadec-9-ylbutyrat [German] [ACD/IUPAC Name]
(1S,2R,6R,7R,8R,9R,12S,13S,14S)-13,14-Dihydroxy-6-isopropyl-12-methoxy-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (4R,4aR,5R,6R,9S,10S,11S,12S,12aR)-tetradecahydro-10,11-dihydroxy-9-methoxy-6,10-dimethyl-1-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-yl ester [ACD/Index Name]
Butyrate de (1S,2R,6R,7R,8R,9R,12S,13S,14S)-13,14-dihydroxy-6-isopropyl-12-méthoxy-9,13-diméthyl-3-méthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-9-yle [French] [ACD/IUPAC Name]
krempfielin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 521.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.5±6.0 kJ/mol
Flash Point: 164.4±23.6 °C
Index of Refraction: 1.520
Molar Refractivity: 119.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2046.33
ACD/KOC (pH 5.5): 8158.17
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2046.32
ACD/KOC (pH 7.4): 8158.16
Polar Surface Area: 85 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 392.7±5.0 cm3

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