ChemSpider 2D Image | (1S,3S,5E,7E,9xi,20S)-20-(3-Hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol | C26H42O4

(1S,3S,5E,7E,9ξ,20S)-20-(3-Hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol

  • Molecular FormulaC26H42O4
  • Average mass418.609 Da
  • Monoisotopic mass418.308319 Da
  • ChemSpider ID62501772

  • 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

(1S,3S,5E,7E,9ξ,20S)-20-(3-Hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3S,5E,7E,9ξ,20S)-20-(3-Hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3S,5E,7E,9ξ,20S)-20-(3-Hydroxy-3-méthylbutoxy)-9,10-sécoprégna-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1S,3S,5E)- [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: 581.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.8±6.0 kJ/mol
Flash Point: 305.4±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1298.57
ACD/KOC (pH 5.5): 5891.38
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1298.57
ACD/KOC (pH 7.4): 5891.38
Polar Surface Area: 70 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 381.8±5.0 cm3

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