ChemSpider 2D Image | (1S,3R,5Z,7E,22E,24xi)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25-tetrol | C28H44O4

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

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID28637804

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,3R,5Z,7E,22E,24ξ)-9,10-Secoergosta-5,7,10,22-tetraen-1,3,24,25-tetrol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,22E,24ξ)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25-tetrol [ACD/IUPAC Name]
(1S,3R,5Z,7E,22E,24ξ)-9,10-Sécoergosta-5,7,10,22-tétraène-1,3,24,25-tétrol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E)-4,5-dihydroxy-1,4,5-trimethyl-2-hexen-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
[457048-34-9] [RN]
1α, 24, 25-Trihydroxy VD2
1α,24,25-Trihydroxy VD2
457048-34-9 [RN]
MFCD22124495

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 615.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.7±6.0 kJ/mol
Flash Point: 260.1±26.1 °C
Index of Refraction: 1.567
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1653.38
ACD/KOC (pH 5.5): 7003.41
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1653.38
ACD/KOC (pH 7.4): 7003.41
Polar Surface Area: 81 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 399.0±5.0 cm3

Click to predict properties on the Chemicalize site


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