ChemSpider 2D Image | (1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol | C28H44O4S

(1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol

  • Molecular FormulaC28H44O4S
  • Average mass476.712 Da
  • Monoisotopic mass476.296021 Da
  • ChemSpider ID23329974
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethyliden)-9,10-secoestra-5,7,16-trien-1,3-diol [German] [ACD/IUPAC Name]
(1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol [ACD/IUPAC Name]
(1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-Éthyl-2-hydroxybutyl)sulfanyl]éthyl}-2-(2-hydroxyéthylidène)-9,10-sécoestra-5,7,16-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-[(2-ethyl-2-hydroxybutyl)thio]ethyl]-3,3a,5,6,7,7a-hexahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)-, (1R,2Z,3R,5E)- [ACD/Index Name]
(20S)-(2E)-1-α-25-Dihydroxy-2-[2-(hydroxy)-ethylidene]-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
CHEMBL472510

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±6.0 kJ/mol
Flash Point: 321.0±30.2 °C
Index of Refraction: 1.680
Molar Refractivity: 144.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3527.89
ACD/KOC (pH 5.5): 12047.74
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3527.89
ACD/KOC (pH 7.4): 12047.74
Polar Surface Area: 106 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 380.9±3.0 cm3

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