ChemSpider 2D Image | (1R,3S,5Z,7E)-9,10-Secostigmasta-5,7,10-triene-1,3-diol | C29H48O2

(1R,3S,5Z,7E)-9,10-Secostigmasta-5,7,10-triene-1,3-diol

  • Molecular FormulaC29H48O2
  • Average mass428.690 Da
  • Monoisotopic mass428.365417 Da
  • ChemSpider ID21269879

  • 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

(1R,3S,5Z,7E)-9,10-Secostigmasta-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3S,5Z,7E)-9,10-Secostigmasta-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1R,3S,5Z,7E)-9,10-Sécostigmasta-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3R,5Z)- [ACD/Index Name]
1α-Hydroxyvitamin D5
CCRIS 8700

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

Density: 1.0±0.1 g/cm3
Boiling Point: 550.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 225.6±24.7 °C
Index of Refraction: 1.530
Molar Refractivity: 132.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.19
ACD/LogD (pH 5.5): 8.39
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 873012.56
ACD/LogD (pH 7.4): 8.39
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 873012.56
Polar Surface Area: 40 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 427.7±5.0 cm3

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