ChemSpider 2D Image | (3S,4aR,5aS,6R,8R,10bR)-8-{(1R,2R,3R)-3-[(2S)-2,3-Dimethylbutyl]-2-methylcyclopentyl}-3,6-dihydroxy-8,10b-dimethyl-1,3,4,6,8,9,10,10b-octahydro-2H-phenanthro[8a,9-b]oxiren-7(5aH)-one | C28H44O4

(3S,4aR,5aS,6R,8R,10bR)-8-{(1R,2R,3R)-3-[(2S)-2,3-Dimethylbutyl]-2-methylcyclopentyl}-3,6-dihydroxy-8,10b-dimethyl-1,3,4,6,8,9,10,10b-octahydro-2H-phenanthro[8a,9-b]oxiren-7(5aH)-one

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID28533880

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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(3S,4aR,5aS,6R,8R,10bR)-8-{(1R,2R,3R)-3-[(2S)-2,3-Dimethylbutyl]-2-methylcyclopentyl}-3,6-dihydroxy-8,10b-dimethyl-1,3,4,6,8,9,10,10b-octahydro-2H-phenanthro[8a,9-b]oxiren-7(5aH)-on [German] [ACD/IUPAC Name]
(3S,4aR,5aS,6R,8R,10bR)-8-{(1R,2R,3R)-3-[(2S)-2,3-Dimethylbutyl]-2-methylcyclopentyl}-3,6-dihydroxy-8,10b-dimethyl-1,3,4,6,8,9,10,10b-octahydro-2H-phenanthro[8a,9-b]oxiren-7(5aH)-one [ACD/IUPAC Name]
(3S,4aR,5aS,6R,8R,10bR)-8-{(1R,2R,3R)-3-[(2S)-2,3-Diméthylbutyl]-2-méthylcyclopentyl}-3,6-dihydroxy-8,10b-diméthyl-1,3,4,6,8,9,10,10b-octahydro-2H-phénanthro[8a,9-b]oxirén-7(5aH)-one [French] [ACD/IUPAC Name]
2H-Phenanthro[8a,9-b]oxiren-7(5aH)-one, 8-[(1R,2R,3R)-3-[(2S)-2,3-dimethylbutyl]-2-methylcyclopentyl]-1,3,4,6,8,9,10,10b-octahydro-3,6-dihydroxy-8,10b-dimethyl-, (3S,4aR,5aS,6R,8R,10bR)- [ACD/Index Name]
(22R)-5α,6α-epoxy-3β,7β-dihydroxy-15(14 -22)-abeo-ergost-8-en-14-one
strophasterol A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 592.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.4±6.0 kJ/mol
Flash Point: 191.2±23.6 °C
Index of Refraction: 1.558
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18432.97
ACD/KOC (pH 5.5): 39345.96
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18432.83
ACD/KOC (pH 7.4): 39345.66
Polar Surface Area: 70 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 389.7±5.0 cm3

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