ChemSpider 2D Image | (1S,3R,5E,7E,23R)-1,3,23,25-Tetrahydroxy-9,10-secocholesta-5,7,10-trien-24-one | C27H42O5

(1S,3R,5E,7E,23R)-1,3,23,25-Tetrahydroxy-9,10-secocholesta-5,7,10-trien-24-one

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID30778546

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3R,5E,7E,23R)-1,3,23,25-Tetrahydroxy-9,10-secocholesta-5,7,10-trien-24-on [German] [ACD/IUPAC Name]
(1S,3R,5E,7E,23R)-1,3,23,25-Tetrahydroxy-9,10-secocholesta-5,7,10-trien-24-one [ACD/IUPAC Name]
(1S,3R,5E,7E,23R)-1,3,23,25-Tétrahydroxy-9,10-sécocholesta-5,7,10-trién-24-one [French] [ACD/IUPAC Name]
3-Heptanone, 6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-2,4-dihydroxy-2-methyl-, (4R,6R)- [ACD/Index Name]
(1S)-1,23,25-trihydroxy-24-oxocalciol
(4R,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1E,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one
(4R,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1E,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one
24-oxo-1α,23,25-trihydroxyvitamin D3

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 621.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 343.6±28.0 °C
Index of Refraction: 1.565
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 902.52
ACD/KOC (pH 5.5): 4540.64
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 902.52
ACD/KOC (pH 7.4): 4540.60
Polar Surface Area: 98 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 386.6±5.0 cm3

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