ChemSpider 2D Image | (3S,5E,7E,14beta)-9,10-Secocholesta-5,7,10-trien-3-ol | C27H44O

(3S,5E,7E,14β)-9,10-Secocholesta-5,7,10-trien-3-ol

  • Molecular FormulaC27H44O
  • Average mass384.638 Da
  • Monoisotopic mass384.339203 Da
  • ChemSpider ID35016020
  • 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

(3S,5E,7E,14β)-9,10-Secocholesta-5,7,10-trien-3-ol [German] [ACD/IUPAC Name]
(3S,5E,7E,14β)-9,10-Secocholesta-5,7,10-trien-3-ol [ACD/IUPAC Name]
(3S,5E,7E,14β)-9,10-Sécocholesta-5,7,10-trién-3-ol [French] [ACD/IUPAC Name]
Cyclohexanol, 3-[(2E)-2-[(1R,3aR,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3E)- [ACD/Index Name]
(1S,3E)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
(1S,E)-3-((E)-2-((1R,7AR)-7α-METHYL-1-((R)-6-METHYLHEPTAN-2-YL)HEXAHYDRO-1H-INDEN-4(2H)-YLIDENE)ETHYLIDENE)-4-METHYLENECYCLOHEXANOL
1260149-80-1 [RN]
3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-Cyclohexanol
5,6-trans-Cholecalciferol
5,6-trans-Vitamin D3
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 496.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 214.2±15.1 °C
Index of Refraction: 1.523
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.72
ACD/LogD (pH 5.5): 8.65
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1216243.50
ACD/LogD (pH 7.4): 8.65
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1216243.50
Polar Surface Area: 20 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 37.1±5.0 dyne/cm
Molar Volume: 396.9±5.0 cm3

Click to predict properties on the Chemicalize site






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