ChemSpider 2D Image | (1S,4aS,6aS,8R,9S,10aR,11R,12aR)-1-[(2S,3R)-2,3-Dihydroxy-6-methyl-2-heptanyl]-4a,6a,8,9,11-pentahydroxy-10a,12a-dimethyl-2,3,4,4a,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-6(1H)-chrysenone | C28H46O8

(1S,4aS,6aS,8R,9S,10aR,11R,12aR)-1-[(2S,3R)-2,3-Dihydroxy-6-methyl-2-heptanyl]-4a,6a,8,9,11-pentahydroxy-10a,12a-dimethyl-2,3,4,4a,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-6(1H)-chrysenone

  • Molecular FormulaC28H46O8
  • Average mass510.660 Da
  • Monoisotopic mass510.319275 Da
  • ChemSpider ID10146863

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1S,4aS,6aS,8R,9S,10aR,11R,12aR)-1-[(2S,3R)-2,3-Dihydroxy-6-methyl-2-heptanyl]-4a,6a,8,9,11-pentahydroxy-10a,12a-dimethyl-2,3,4,4a,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-6(1H)-chrysenon [German] [ACD/IUPAC Name]
(1S,4aS,6aS,8R,9S,10aR,11R,12aR)-1-[(2S,3R)-2,3-Dihydroxy-6-methyl-2-heptanyl]-4a,6a,8,9,11-pentahydroxy-10a,12a-dimethyl-2,3,4,4a,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-6(1H)-chrysenone [ACD/IUPAC Name]
(1S,4aS,6aS,8R,9S,10aR,11R,12aR)-1-[(2S,3R)-2,3-Dihydroxy-6-méthyl-2-heptanyl]-4a,6a,8,9,11-pentahydroxy-10a,12a-diméthyl-2,3,4,4a,6a,7,8,9,10,10a,10b,11,12,12a-tétradécahydro-6(1H)-chrysénone [French] [ACD/IUPAC Name]
6(1H)-Chrysenone, 1-[(1S,2R)-1,2-dihydroxy-1,5-dimethylhexyl]-2,3,4,4a,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-4a,6a,8,9,11-pentahydroxy-10a,12a-dimethyl-, (1S,4aS,6aS,8R,9S,10aR,11R,12aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 715.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.5±6.0 kJ/mol
Flash Point: 400.6±29.4 °C
Index of Refraction: 1.605
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.74
ACD/KOC (pH 5.5): 121.58
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.74
ACD/KOC (pH 7.4): 121.57
Polar Surface Area: 159 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 389.1±5.0 cm3

Click to predict properties on the Chemicalize site


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