ChemSpider 2D Image | 1-[(1S,3R,5Z,7E,14xi,22E)-1,3,24-Trihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-25-yl]-1-octanone | C35H54O4

1-[(1S,3R,5Z,7E,14ξ,22E)-1,3,24-Trihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-25-yl]-1-octanone

  • Molecular FormulaC35H54O4
  • Average mass538.801 Da
  • Monoisotopic mass538.402222 Da
  • ChemSpider ID8406051

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

1-[(1S,3R,5Z,7E,14ξ,22E)-1,3,24-Trihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-25-yl]-1-octanon [German] [ACD/IUPAC Name]
1-[(1S,3R,5Z,7E,14ξ,22E)-1,3,24-Trihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-25-yl]-1-octanone [ACD/IUPAC Name]
1-[(1S,3R,5Z,7E,14ξ,22E)-1,3,24-Trihydroxy-26,27-cyclo-9,10-sécocholesta-5,7,10,22-tétraén-25-yl]-1-octanone [French] [ACD/IUPAC Name]
1-Octanone, 1-[1-[(2E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-1-hydroxy-2-penten-1-yl]cyclopropyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 678.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 114.0±6.0 kJ/mol
Flash Point: 378.2±28.0 °C
Index of Refraction: 1.560
Molar Refractivity: 159.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 7.40
ACD/BCF (pH 5.5): 247610.08
ACD/KOC (pH 5.5): 252600.58
ACD/LogD (pH 7.4): 7.40
ACD/BCF (pH 7.4): 247610.08
ACD/KOC (pH 7.4): 252600.58
Polar Surface Area: 78 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 492.6±5.0 cm3

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