ChemSpider 2D Image | (1R,3R,7Z,17beta)-17-[(2R,3E,5S)-6-Hydroxy-5-methyl-6-(~2~H_3_)methyl(7,7,7-~2~H_3_)-3-hepten-2-yl]-9,10-secoestra-5,7-diene-1,3-diol | C27H38D6O3

(1R,3R,7Z,17β)-17-[(2R,3E,5S)-6-Hydroxy-5-methyl-6-(2H3)methyl(7,7,7-2H3)-3-hepten-2-yl]-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC27H38D6O3
  • Average mass422.673 Da
  • Monoisotopic mass422.366699 Da
  • ChemSpider ID35308374

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R,3R,7Z,17β)-17-[(2R,3E,5S)-6-Hydroxy-5-methyl-6-(2H3)methyl(7,7,7-2H3)-3-hepten-2-yl]-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7Z,17β)-17-[(2R,3E,5S)-6-Hydroxy-5-methyl-6-(2H3)methyl(7,7,7-2H3)-3-hepten-2-yl]-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7Z,17β)-17-[(2R,3E,5S)-6-Hydroxy-5-méthyl-6-(2H3)méthyl(7,7,7-2H3)-3-heptén-2-yl]-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2Z)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4-dimethyl-5-(methyl-d3)-2-hexen-1-yl-6,6,6-d3]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [ACD/Index Name]
Paricalcitol-D6

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.5±6.0 kJ/mol
Flash Point: 238.3±24.7 °C
Index of Refraction: 1.609
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6842.96
ACD/KOC (pH 5.5): 19357.91
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6842.96
ACD/KOC (pH 7.4): 19357.91
Polar Surface Area: 61 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 371.4±3.0 cm3

Click to predict properties on the Chemicalize site


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