ChemSpider 2D Image | (1R,2S,3R,5Z,7E)-17-{(1S)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol | C28H46O5S

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

  • Molecular FormulaC28H46O5S
  • Average mass494.727 Da
  • Monoisotopic mass494.306610 Da
  • ChemSpider ID23329852

  • 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,2S,3R,5Z,7E)-17-{(1S)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-trien-1,3-diol [German] [ACD/IUPAC Name]
(1R,2S,3R,5Z,7E)-17-{(1S)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol [ACD/IUPAC Name]
(1R,2S,3R,5Z,7E)-17-{(1S)-1-[(2-Éthyl-2-hydroxybutyl)sulfanyl]éthyl}-2-(2-hydroxyéthoxy)-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-hydroxyethoxy)-, (1R,2S,3R,5Z)- [ACD/Index Name]
(20S)-1-α-25-β-dihydroxy-2β-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457052/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 670.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.7±6.0 kJ/mol
Flash Point: 359.1±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1994.09
ACD/KOC (pH 5.5): 8008.55
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1994.09
ACD/KOC (pH 7.4): 8008.54
Polar Surface Area: 115 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 423.0±5.0 cm3

Click to predict properties on the Chemicalize site


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