ChemSpider 2D Image | (2S)-2,4-Dihydroxy-1-[(3S,3aR,4R,6S,7aR,10R,10aR,10bS)-4-hydroxy-3,6,7a,10-tetramethyl-1,2,3,4,5,6,7a,8,9,10,10a,10b-dodecahydrocyclopenta[d]-s-indacen-10-yl]-4-methyl-3-pentanone | C25H40O4

(2S)-2,4-Dihydroxy-1-[(3S,3aR,4R,6S,7aR,10R,10aR,10bS)-4-hydroxy-3,6,7a,10-tetramethyl-1,2,3,4,5,6,7a,8,9,10,10a,10b-dodecahydrocyclopenta[d]-s-indacen-10-yl]-4-methyl-3-pentanone

  • Molecular FormulaC25H40O4
  • Average mass404.583 Da
  • Monoisotopic mass404.292664 Da
  • ChemSpider ID78437415

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S)-2,4-Dihydroxy-1-[(3S,3aR,4R,6S,7aR,10R,10aR,10bS)-4-hydroxy-3,6,7a,10-tetramethyl-1,2,3,4,5,6,7a,8,9,10,10a,10b-dodecahydrocyclopenta[d]-s-indacen-10-yl]-4-methyl-3-pentanone [ACD/IUPAC Name]
3-Pentanone, 1-[(3S,3aR,4R,6S,7aR,10R,10aR,10bS)-1,2,3,4,5,6,7a,8,9,10,10a,10b-dodecahydro-4-hydroxy-3,6,7a,10-tetramethylcyclopent[d]-s-indacen-10-yl]-2,4-dihydroxy-4-methyl-, (2S)- [ACD/Index Name]
mangicol C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.4±6.0 kJ/mol
Flash Point: 296.0±21.1 °C
Index of Refraction: 1.563
Molar Refractivity: 113.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2205.49
ACD/KOC (pH 5.5): 8607.52
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2205.48
ACD/KOC (pH 7.4): 8607.46
Polar Surface Area: 78 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 350.8±5.0 cm3

Click to predict properties on the Chemicalize site


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