ChemSpider 2D Image | (1R,3S,5Z,7E,22E,24R)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,25-triol | C28H44O3

(1R,3S,5Z,7E,22E,24R)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,25-triol

  • Molecular FormulaC28H44O3
  • Average mass428.647 Da
  • Monoisotopic mass428.329041 Da
  • ChemSpider ID58178870

  • 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,22E,24R)-9,10-Secoergosta-5,7,10,22-tetraen-1,3,25-triol [German] [ACD/IUPAC Name]
(1R,3S,5Z,7E,22E,24R)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,25-triol [ACD/IUPAC Name]
(1R,3S,5Z,7E,22E,24R)-9,10-Sécoergosta-5,7,10,22-tétraène-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4R)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1S,3R,5Z)- [ACD/Index Name]
(1S,3R,Z)-5-(2-((1R,3aS,7aR,E)-1-((2R,5R,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol
1-α,25-dihydroxy vitamin d2
60133-18-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 577.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.3±6.0 kJ/mol
Flash Point: 242.5±24.7 °C
Index of Refraction: 1.554
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11272.62
ACD/KOC (pH 5.5): 27671.23
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11272.62
ACD/KOC (pH 7.4): 27671.23
Polar Surface Area: 61 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 402.0±5.0 cm3

Click to predict properties on the Chemicalize site


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