ChemSpider 2D Image | (1R,2R,3R,5Z,7E,17xi)-2-(3-Hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol | C30H50O5

(1R,2R,3R,5Z,7E,17ξ)-2-(3-Hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

  • Molecular FormulaC30H50O5
  • Average mass490.715 Da
  • Monoisotopic mass490.365814 Da
  • ChemSpider ID23146739

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,2R,3R,5Z,7E,17ξ)-2-(3-Hydroxypropoxy)-9,10-secocholesta-5,7,10-trien-1,3,25-triol [German] [ACD/IUPAC Name]
(1R,2R,3R,5Z,7E,17ξ)-2-(3-Hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol [ACD/IUPAC Name]
(1R,2R,3R,5Z,7E,17ξ)-2-(3-Hydroxypropoxy)-9,10-sécocholesta-5,7,10-triène-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 2-(3-hydroxypropoxy)-4-methylene-5-[(2E)-2-[(3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,2R,3R,5Z)- [ACD/Index Name]
(1R,2R,3R)-5-[2-[(3aS,7aR)-1-((R)-5-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-2-(3-hydroxy-propoxy)-4-methylene-cyclohexane-1,3-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL299592/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 655.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.6±6.0 kJ/mol
Flash Point: 350.3±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5696.40
ACD/KOC (pH 5.5): 16976.60
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5696.39
ACD/KOC (pH 7.4): 16976.58
Polar Surface Area: 90 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 444.1±5.0 cm3

Click to predict properties on the Chemicalize site


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