ChemSpider 2D Image | (4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(Hydroxymethyl)-8-(2-hydroxy-2-propanyl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyloctadecahydro-5,12-chrysenediol | C30H54O5

(4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(Hydroxymethyl)-8-(2-hydroxy-2-propanyl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyloctadecahydro-5,12-chrysenediol

  • Molecular FormulaC30H54O5
  • Average mass494.747 Da
  • Monoisotopic mass494.397125 Da
  • ChemSpider ID59005929

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(Hydroxymethyl)-8-(2-hydroxy-2-propanyl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyloctadecahydro-5,12-chrysendiol [German] [ACD/IUPAC Name]
(4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(Hydroxymethyl)-8-(2-hydroxy-2-propanyl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentamethyloctadecahydro-5,12-chrysenediol [ACD/IUPAC Name]
(4aS,4bR,6aR,7R,8R,10aR,10bR,12R,12aS)-12a-(Hydroxyméthyl)-8-(2-hydroxy-2-propanyl)-7-(3-hydroxypropyl)-3,3,7,10a,10b-pentaméthyloctadécahydro-5,12-chrysènediol [French] [ACD/IUPAC Name]
2,6a(2H)-Chrysenedimethanol, hexadecahydro-6,11-dihydroxy-1-(3-hydroxypropyl)-α2,α2,1,4a,4b,9,9-heptamethyl-, (1R,2R,4aR,4bR,6R,6aS,10aS,10bR,12aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 609.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 247.2±21.9 °C
Index of Refraction: 1.529
Molar Refractivity: 140.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1997.81
ACD/KOC (pH 5.5): 8019.24
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1997.81
ACD/KOC (pH 7.4): 8019.24
Polar Surface Area: 101 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 454.8±3.0 cm3

Click to predict properties on the Chemicalize site


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