ChemSpider 2D Image | (1R,2R,3R,5E,7E,17beta)-17-(6-Hydroxy-6-methyl-2-heptanyl)-2-methyl-9,10-secoestra-5,7-diene-1,3-diol | C27H46O3

(1R,2R,3R,5E,7E,17β)-17-(6-Hydroxy-6-methyl-2-heptanyl)-2-methyl-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC27H46O3
  • Average mass418.652 Da
  • Monoisotopic mass418.344696 Da
  • ChemSpider ID24823355

  • 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,2R,3R,5E,7E,17β)-17-(6-Hydroxy-6-methyl-2-heptanyl)-2-methyl-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,2R,3R,5E,7E,17β)-17-(6-Hydroxy-6-methyl-2-heptanyl)-2-methyl-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,2R,3R,5E,7E,17β)-17-(6-Hydroxy-6-méthyl-2-heptanyl)-2-méthyl-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 2-methyl-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-(5-hydroxy-1,5-dimethylhexyl)-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,2R,3R,5E)- [ACD/Index Name]
(7E)-(1R,2S,3R)-2-methyl-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol
1α,25-dihydroxy-2α-methyl-19-norcholecalciferol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.5±6.0 kJ/mol
Flash Point: 233.7±24.7 °C
Index of Refraction: 1.591
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19694.67
ACD/KOC (pH 5.5): 41255.45
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19694.67
ACD/KOC (pH 7.4): 41255.45
Polar Surface Area: 61 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 380.9±3.0 cm3

Click to predict properties on the Chemicalize site


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