ChemSpider 2D Image | Hirsutalin C, (rel)- | C28H44O7

Hirsutalin C, (rel)-

  • Molecular FormulaC28H44O7
  • Average mass492.645 Da
  • Monoisotopic mass492.308716 Da
  • ChemSpider ID26380252

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1R,2R,6R,7R,8R,9R,12S)-12-Hydroxy-6-[(2R)-1-hydroxy-2-propanyl]-9-methyl-3,13-bis(methylene)-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl 2-(butyryloxy)butanoate [ACD/IUPAC Name]
(1R,2R,6R,7R,8R,9R,12S)-12-Hydroxy-6-[(2R)-1-hydroxy-2-propanyl]-9-methyl-3,13-dimethylen-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl-2-(butyryloxy)butanoat [German] [ACD/IUPAC Name]
2-(Butyryloxy)butanoate de (1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxy-2-propanyl]-9-méthyl-3,13-diméthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-9-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-(1-oxobutoxy)-, (4R,4aR,5R,6R,9S,12R,12aR)-tetradecahydro-9-hydroxy-4-[(1R)-2-hydroxy-1-methylethyl]-6-methyl-1,10-bis(methylene)-5,12-epoxybenzocyclodecen-6-yl ester [ACD/Index Name]
Hirsutalin C, (rel)-
hirsutalin C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 598.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.2±6.0 kJ/mol
Flash Point: 187.7±23.6 °C
Index of Refraction: 1.527
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1758.53
ACD/KOC (pH 5.5): 7319.40
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1758.53
ACD/KOC (pH 7.4): 7319.40
Polar Surface Area: 102 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 432.5±5.0 cm3

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