ChemSpider 2D Image | (1R,2R,4R,5S,6R,7R,8R,9R,12S,13S)-4,12-Diacetoxy-5,13-dihydroxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.0~2,7~]pentadec-9-yl butyrate | C28H44O9

(1R,2R,4R,5S,6R,7R,8R,9R,12S,13S)-4,12-Diacetoxy-5,13-dihydroxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate

  • Molecular FormulaC28H44O9
  • Average mass524.644 Da
  • Monoisotopic mass524.298523 Da
  • ChemSpider ID30771252

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 586.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.6±6.0 kJ/mol
Flash Point: 181.0±23.6 °C
Index of Refraction: 1.526
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.24
ACD/KOC (pH 5.5): 1638.28
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.24
ACD/KOC (pH 7.4): 1638.28
Polar Surface Area: 129 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 441.1±5.0 cm3

Click to predict properties on the Chemicalize site


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