ChemSpider 2D Image | (1R,3E,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,4E)-6-Ethyl-6-hydroxy-4-octen-2-yl]-7a-methyl-3,3a,5,6,7,7a-hexahydro-4H-inden-4-ylidene}ethylidene]-5-fluoro-4-methylenecyclohexanol (non-preferred name) | C29H43FO2

(1R,3E,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,4E)-6-Ethyl-6-hydroxy-4-octen-2-yl]-7a-methyl-3,3a,5,6,7,7a-hexahydro-4H-inden-4-ylidene}ethylidene]-5-fluoro-4-methylenecyclohexanol (non-preferred name)

  • Molecular FormulaC29H43FO2
  • Average mass442.649 Da
  • Monoisotopic mass442.324707 Da
  • ChemSpider ID57524826
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R,3E,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,4E)-6-Ethyl-6-hydroxy-4-octen-2-yl]-7a-methyl-3,3a,5,6,7,7a-hexahydro-4H-inden-4-yliden}ethyliden]-5-fluor-4-methylencyclohexanol (non-preferred name) [German] [ACD/IUPAC Name]
(1R,3E,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,4E)-6-Ethyl-6-hydroxy-4-octen-2-yl]-7a-methyl-3,3a,5,6,7,7a-hexahydro-4H-inden-4-ylidene}ethylidene]-5-fluoro-4-methylenecyclohexanol (non-preferred name) [ACD/IUPAC Name]
(1R,3E,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,4E)-6-Éthyl-6-hydroxy-4-octén-2-yl]-7a-méthyl-3,3a,5,6,7,7a-hexahydro-4H-indén-4-ylidène}éthylidène]-5-fluoro-4-méthylènecyclohexanol (non-preferred name) [French] [ACD/IUPAC Name]
Cyclohexanol, 3-[(2E)-2-[(3aS,7aS)-1-[(1S,3E)-5-ethyl-5-hydroxy-1-methyl-3-hepten-1-yl]-3,3a,5,6,7,7a-hexahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylene-, (1R,3E,5S)- [ACD/Index Name]
199798-84-0 [RN]
Elocalcitol [INN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 568.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 297.5±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 88873.73
ACD/KOC (pH 5.5): 121314.14
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88873.73
ACD/KOC (pH 7.4): 121314.14
Polar Surface Area: 40 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 417.7±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement