ChemSpider 2D Image | (3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl bromoacetate | C29H45BrO3

(3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl bromoacetate

  • Molecular FormulaC29H45BrO3
  • Average mass521.570 Da
  • Monoisotopic mass520.255188 Da
  • ChemSpider ID9927457

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl bromoacetate [ACD/IUPAC Name]
(3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl-bromacetat [German] [ACD/IUPAC Name]
Acetic acid, 2-bromo-, (1S,3Z)-4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]cyclohexyl ester [ACD/Index Name]
Bromoacétate de (3S,5Z,7E)-25-hydroxy-9,10-sécocholesta-5,7,10-trién-3-yle [French] [ACD/IUPAC Name]
(5Z,7E)-(3S)-3-(2-bromo-acetoxy)-9,10-seco-5,7,10(19)-cholestatrien-25-ol
25-Hydroxyvitamin D3-bromoacetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 576.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.1±6.0 kJ/mol
Flash Point: 302.4±27.3 °C
Index of Refraction: 1.543
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.96
ACD/LogD (pH 5.5): 8.23
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 717248.25
ACD/LogD (pH 7.4): 8.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 717248.25
Polar Surface Area: 47 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 444.9±5.0 cm3

Click to predict properties on the Chemicalize site


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