ChemSpider 2D Image | (5alpha,13alpha,17alpha,20S,21S)-7-Hydroxy-21-methoxy-4,4,8-trimethyl-3-oxocarda-1,14-dienolide | C27H38O5

(5α,13α,17α,20S,21S)-7-Hydroxy-21-methoxy-4,4,8-trimethyl-3-oxocarda-1,14-dienolide

  • Molecular FormulaC27H38O5
  • Average mass442.588 Da
  • Monoisotopic mass442.271912 Da
  • ChemSpider ID35517000

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(5α,13α,17α,20S,21S)-7-Hydroxy-21-methoxy-4,4,8-trimethyl-3-oxocarda-1,14-dienolid [German] [ACD/IUPAC Name]
(5α,13α,17α,20S,21S)-7-Hydroxy-21-methoxy-4,4,8-trimethyl-3-oxocarda-1,14-dienolide [ACD/IUPAC Name]
(5α,13α,17α,20S,21S)-7-Hydroxy-21-méthoxy-4,4,8-triméthyl-3-oxocarda-1,14-diénolide [French] [ACD/IUPAC Name]
Carda-1,14-dienolide, 7-hydroxy-21-methoxy-4,4,8-trimethyl-3-oxo-, (5α,13α,17α,20S,21S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 191.8±23.6 °C
Index of Refraction: 1.568
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.13
ACD/KOC (pH 5.5): 1528.25
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.13
ACD/KOC (pH 7.4): 1528.25
Polar Surface Area: 73 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 371.8±5.0 cm3

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