ChemSpider 2D Image | (1S,3Z)-3-{(2E)-2-[(1R,3aS,7aR)-1-(6-Ethyl-5,5-difluoro-6-hydroxy-2-octanyl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylenecyclohexanol | C29H46F2O2

(1S,3Z)-3-{(2E)-2-[(1R,3aS,7aR)-1-(6-Ethyl-5,5-difluoro-6-hydroxy-2-octanyl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylenecyclohexanol

  • Molecular FormulaC29H46F2O2
  • Average mass464.671 Da
  • Monoisotopic mass464.346588 Da
  • ChemSpider ID24823385

  • 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

(1S,3Z)-3-{(2E)-2-[(1R,3aS,7aR)-1-(6-Ethyl-5,5-difluor-6-hydroxy-2-octanyl)-7a-methyloctahydro-4H-inden-4-yliden]ethyliden}-4-methylencyclohexanol [German] [ACD/IUPAC Name]
(1S,3Z)-3-{(2E)-2-[(1R,3aS,7aR)-1-(6-Ethyl-5,5-difluoro-6-hydroxy-2-octanyl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylenecyclohexanol [ACD/IUPAC Name]
(1S,3Z)-3-{(2E)-2-[(1R,3aS,7aR)-1-(6-Éthyl-5,5-difluoro-6-hydroxy-2-octanyl)-7a-méthyloctahydro-4H-indén-4-ylidène]éthylidène}-4-méthylènecyclohexanol [French] [ACD/IUPAC Name]
1H-Indene-1-pentanol, α,α-diethyl-β,β-difluorooctahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-ε,7a-dimethyl-, (1R,3aS,4E,7aR)- [ACD/Index Name]
(5Z,7E)-(3S)-24,24-difluoro-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3350873/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.8±6.0 kJ/mol
Flash Point: 296.8±30.1 °C
Index of Refraction: 1.518
Molar Refractivity: 132.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 7.66
ACD/BCF (pH 5.5): 387422.50
ACD/KOC (pH 5.5): 348013.00
ACD/LogD (pH 7.4): 7.66
ACD/BCF (pH 7.4): 387422.50
ACD/KOC (pH 7.4): 348013.00
Polar Surface Area: 40 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 436.5±5.0 cm3

Click to predict properties on the Chemicalize site


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