ChemSpider 2D Image | (1R,3R,7E,17beta)-17-[(2R,3S)-3-Ethyl-5-hydroxy-2-pentanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol | C26H42O3

(1R,3R,7E,17β)-17-[(2R,3S)-3-Ethyl-5-hydroxy-2-pentanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC26H42O3
  • Average mass402.610 Da
  • Monoisotopic mass402.313385 Da
  • ChemSpider ID25043371
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1r,3r)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,3s)-3-Ethyl-5-Oxidanyl-Pentan-2-Yl]-7a-Methyl-2,3,3a,5,6,7-Hexahydro-1h-Inden-4-Ylidene]ethylidene]-2-Methylidene-Cyclohexane-1,3-Diol
(1R,3R,7E,17β)-17-[(2R,3S)-3-Ethyl-5-hydroxy-2-pentanyl]-2-methylen-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R,3S)-3-Ethyl-5-hydroxy-2-pentanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R,3S)-3-Éthyl-5-hydroxy-2-pentanyl]-2-méthylène-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-ethyl-4-hydroxy-1-methylbutyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-2-methylene-, (1R,3R)- [ACD/Index Name]
YSE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 566.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.7±6.0 kJ/mol
Flash Point: 242.4±24.7 °C
Index of Refraction: 1.550
Molar Refractivity: 119.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8727.70
ACD/KOC (pH 5.5): 23040.21
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8727.70
ACD/KOC (pH 7.4): 23040.21
Polar Surface Area: 61 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 376.0±5.0 cm3

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