ChemSpider 2D Image | (1R,2R,3R,5E,7E)-17-{(1R)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-methyl-9,10-secoestra-5,7,16-triene-1,2,3-triol | C27H44O4S

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

  • Molecular FormulaC27H44O4S
  • Average mass464.701 Da
  • Monoisotopic mass464.296021 Da
  • ChemSpider ID23330032

  • 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,2R,3R,5E,7E)-17-{(1R)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-methyl-9,10-secoestra-5,7,16-trien-1,2,3-triol [German] [ACD/IUPAC Name]
(1R,2R,3R,5E,7E)-17-{(1R)-1-[(2-Ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-methyl-9,10-secoestra-5,7,16-triene-1,2,3-triol [ACD/IUPAC Name]
(1R,2R,3R,5E,7E)-17-{(1R)-1-[(2-Éthyl-2-hydroxybutyl)sulfanyl]éthyl}-2-méthyl-9,10-sécoestra-5,7,16-triène-1,2,3-triol [French] [ACD/IUPAC Name]
1,2,3-Cyclohexanetriol, 5-[(2E)-2-[(3aS,7aS)-1-[(1R)-1-[(2-ethyl-2-hydroxybutyl)thio]ethyl]-3,3a,5,6,7,7a-hexahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-2-methyl-, (1R,2R,3R,5E)- [ACD/Index Name]
(20R)-1-α-2-α-25-Trihydroxy-2-β-methyl-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL472321/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 290.5±30.2 °C
Index of Refraction: 1.642
Molar Refractivity: 137.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4807.10
ACD/KOC (pH 5.5): 15034.34
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4807.09
ACD/KOC (pH 7.4): 15034.33
Polar Surface Area: 106 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 381.6±3.0 cm3

Click to predict properties on the Chemicalize site


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