ChemSpider 2D Image | (3S,5E,7E,14xi,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol | C28H44O

(3S,5E,7E,14ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol

  • Molecular FormulaC28H44O
  • Average mass396.648 Da
  • Monoisotopic mass396.339203 Da
  • ChemSpider ID28290771

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3S,5E,7E,14ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol [German] [ACD/IUPAC Name]
(3S,5E,7E,14ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol [ACD/IUPAC Name]
(3S,5E,7E,14ξ,22E)-9,10-Sécoergosta-5,7,10,22-tétraén-3-ol [French] [ACD/IUPAC Name]
Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1S,3E)- [ACD/Index Name]
188111-79-7 [RN]
9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3b,5Z,7E,22E)-
MFCD00166988 [MDL number]
Vitamin D2
vitamind2

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

Density: 1.0±0.1 g/cm3
Boiling Point: 504.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 218.2±16.5 °C
Index of Refraction: 1.530
Molar Refractivity: 125.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.56
ACD/LogD (pH 5.5): 8.48
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 983937.69
ACD/LogD (pH 7.4): 8.48
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 983937.69
Polar Surface Area: 20 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 407.0±5.0 cm3

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