ChemSpider 2D Image | 2-{(1R,2R,5R)-2-[(4aS,5R,6S,8aR)-5-Acetoxy-4a,6-dihydroxy-8a-(hydroxymethyl)-1-oxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]-1-methyl-5-[(2R)-6-methyl-2-heptanyl]cyclopentyl}ethyl acetate | C31H50O8

2-{(1R,2R,5R)-2-[(4aS,5R,6S,8aR)-5-Acetoxy-4a,6-dihydroxy-8a-(hydroxymethyl)-1-oxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]-1-methyl-5-[(2R)-6-methyl-2-heptanyl]cyclopentyl}ethyl acetate

  • Molecular FormulaC31H50O8
  • Average mass550.724 Da
  • Monoisotopic mass550.350586 Da
  • ChemSpider ID29216338

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1(4H)-Naphthalenone, 5-(acetyloxy)-2-[(1R,2R,3R)-2-[2-(acetyloxy)ethyl]-3-[(1R)-1,5-dimethylhexyl]-2-methylcyclopentyl]-4a,5,6,7,8,8a-hexahydro-4a,6-dihydroxy-8a-(hydroxymethyl)-, (4aS,5R,6S,8aR)- [ACD/Index Name]
2-{(1R,2R,5R)-2-[(4aS,5R,6S,8aR)-5-Acetoxy-4a,6-dihydroxy-8a-(hydroxymethyl)-1-oxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]-1-methyl-5-[(2R)-6-methyl-2-heptanyl]cyclopentyl}ethyl acetate [ACD/IUPAC Name]
2-{(1R,2R,5R)-2-[(4aS,5R,6S,8aR)-5-Acetoxy-4a,6-dihydroxy-8a-(hydroxymethyl)-1-oxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalinyl]-1-methyl-5-[(2R)-6-methyl-2-heptanyl]cyclopentyl}ethyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-{(1R,2R,5R)-2-[(4aS,5R,6S,8aR)-5-acétoxy-4a,6-dihydroxy-8a-(hydroxyméthyl)-1-oxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphtalényl]-1-méthyl-5-[(2R)-6-méthyl-2-heptanyl]cyclopentyl}éthyle [French] [ACD/IUPAC Name]
blancasterol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 638.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.0±6.0 kJ/mol
Flash Point: 194.6±25.0 °C
Index of Refraction: 1.538
Molar Refractivity: 147.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1566.44
ACD/KOC (pH 5.5): 6737.78
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1566.43
ACD/KOC (pH 7.4): 6737.73
Polar Surface Area: 130 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 471.3±5.0 cm3

Click to predict properties on the Chemicalize site


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