ChemSpider 2D Image | Oxepahyperforin | C35H52O5

Oxepahyperforin

  • Molecular FormulaC35H52O5
  • Average mass552.784 Da
  • Monoisotopic mass552.381470 Da
  • ChemSpider ID8825718

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,6S,9R,10S,13S)-6-(2-Hydroxy-2-propanyl)-10-isobutyryl-9-methyl-1,3,13-tris(3-methyl-2-buten-1-yl)-5-oxatricyclo[7.2.2.04,10]tridec-3-en-2,11-dion [German] [ACD/IUPAC Name]
(1R,6S,9R,10S,13S)-6-(2-Hydroxy-2-propanyl)-10-isobutyryl-9-methyl-1,3,13-tris(3-methyl-2-buten-1-yl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione [ACD/IUPAC Name]
(1R,6S,9R,10S,13S)-6-(2-Hydroxy-2-propanyl)-10-isobutyryl-9-méthyl-1,3,13-tris(3-méthyl-2-butén-1-yl)-5-oxatricyclo[7.2.2.04,10]tridéc-3-ène-2,11-dione [French] [ACD/IUPAC Name]
5,7-Ethano-1-benzoxepin-6,8(2H,7H)-dione, 3,4,5,5a-tetrahydro-2-(1-hydroxy-1-methylethyl)-5-methyl-7,9,11-tris(3-methyl-2-buten-1-yl)-5a-(2-methyl-1-oxopropyl)-, (2S,5R,5aS,7R,11S)- [ACD/Index Name]
Oxepahyperforin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 639.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±6.0 kJ/mol
Flash Point: 190.6±25.0 °C
Index of Refraction: 1.536
Molar Refractivity: 160.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 9.56
ACD/LogD (pH 5.5): 8.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1278291.38
ACD/LogD (pH 7.4): 8.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1278291.38
Polar Surface Area: 81 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 513.1±5.0 cm3

Click to predict properties on the Chemicalize site


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