ChemSpider 2D Image | (1R,3R,7E,17beta)-17-[(2R)-5-Hydroxy-5-methyl-2-hexanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol | C26H42O3

(1R,3R,7E,17β)-17-[(2R)-5-Hydroxy-5-methyl-2-hexanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC26H42O3
  • Average mass402.610 Da
  • Monoisotopic mass402.313385 Da
  • ChemSpider ID25054020

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3R,7E,17β)-17-[(2R)-5-Hydroxy-5-methyl-2-hexanyl]-2-methylen-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R)-5-Hydroxy-5-methyl-2-hexanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R)-5-Hydroxy-5-méthyl-2-hexanyl]-2-méthylène-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
(1r,3r,7e,17β)-17-[(2r)-5-Hydroxy-5-Methylhexan-2-Yl]-2-Methylidene-9,10-Secoestra-5,7-Diene-1,3-Diol
1,3-Cyclohexanediol, 2-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-4-hydroxy-1,4-dimethylpentyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [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: 561.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.1±6.0 kJ/mol
Flash Point: 240.2±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: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7549.99
ACD/KOC (pH 5.5): 20769.44
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7549.99
ACD/KOC (pH 7.4): 20769.44
Polar Surface Area: 61 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 375.8±5.0 cm3

Click to predict properties on the Chemicalize site


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