Found 7 results

Search term: MF = 'C_{30}H_{50}O_{3}S'
ChemSpider 2D Image | (1R,3R,7E,14xi)-17-{(1S)-1-[(6-Ethyl-6-hydroxyoctyl)sulfanyl]ethyl}-9,10-secoestra-5,7,16-triene-1,3-diol | C30H50O3S

(1R,3R,7E,14ξ)-17-{(1S)-1-[(6-Ethyl-6-hydroxyoctyl)sulfanyl]ethyl}-9,10-secoestra-5,7,16-triene-1,3-diol

  • Molecular FormulaC30H50O3S
  • Average mass490.781 Da
  • Monoisotopic mass490.348053 Da
  • ChemSpider ID28942534

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,3R,7E,14ξ)-17-{(1S)-1-[(6-Ethyl-6-hydroxyoctyl)sulfanyl]ethyl}-9,10-secoestra-5,7,16-trien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,14ξ)-17-{(1S)-1-[(6-Ethyl-6-hydroxyoctyl)sulfanyl]ethyl}-9,10-secoestra-5,7,16-triene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,14ξ)-17-{(1S)-1-[(6-Éthyl-6-hydroxyoctyl)sulfanyl]éthyl}-9,10-sécoestra-5,7,16-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(7aS)-1-[(1S)-1-[(6-ethyl-6-hydroxyoctyl)thio]ethyl]-3,3a,5,6,7,7a-hexahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL272704/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 629.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.8±6.0 kJ/mol
Flash Point: 304.8±30.2 °C
Index of Refraction: 1.611
Molar Refractivity: 150.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 88914.52
ACD/KOC (pH 5.5): 121353.97
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88914.52
ACD/KOC (pH 7.4): 121353.97
Polar Surface Area: 86 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 432.2±3.0 cm3

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