ChemSpider 2D Image | (1S,3S,4R)-4-[(1R,3aR,4Z,5S,7aR)-1-[(2R,5R)-5-Ethyl-6-methyl-2-heptanyl]-4-(2-hydroxyethylidene)-7a-methyloctahydro-1H-inden-5-yl]-4-methyl-1,3-cyclohexanediol | C29H52O3

(1S,3S,4R)-4-[(1R,3aR,4Z,5S,7aR)-1-[(2R,5R)-5-Ethyl-6-methyl-2-heptanyl]-4-(2-hydroxyethylidene)-7a-methyloctahydro-1H-inden-5-yl]-4-methyl-1,3-cyclohexanediol

  • Molecular FormulaC29H52O3
  • Average mass448.721 Da
  • Monoisotopic mass448.391632 Da
  • ChemSpider ID29215805

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,3S,4R)-4-[(1R,3aR,4Z,5S,7aR)-1-[(2R,5R)-5-Ethyl-6-methyl-2-heptanyl]-4-(2-hydroxyethyliden)-7a-methyloctahydro-1H-inden-5-yl]-4-methyl-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1S,3S,4R)-4-[(1R,3aR,4Z,5S,7aR)-1-[(2R,5R)-5-Ethyl-6-methyl-2-heptanyl]-4-(2-hydroxyethylidene)-7a-methyloctahydro-1H-inden-5-yl]-4-methyl-1,3-cyclohexanediol [ACD/IUPAC Name]
(1S,3S,4R)-4-[(1R,3aR,4Z,5S,7aR)-1-[(2R,5R)-5-Éthyl-6-méthyl-2-heptanyl]-4-(2-hydroxyéthylidène)-7a-méthyloctahydro-1H-indén-5-yl]-4-méthyl-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-[(1R,3aR,4Z,5S,7aR)-1-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]octahydro-4-(2-hydroxyethylidene)-7a-methyl-1H-inden-5-yl]-4-methyl-, (1S,3S,4R)- [ACD/Index Name]
24R-ethyl-5,6-secocholest-7-en-triol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 558.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.5±6.0 kJ/mol
Flash Point: 226.1±24.7 °C
Index of Refraction: 1.545
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.98
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 89832.41
ACD/KOC (pH 5.5): 122249.45
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 89832.41
ACD/KOC (pH 7.4): 122249.45
Polar Surface Area: 61 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 431.1±3.0 cm3

Click to predict properties on the Chemicalize site


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