ChemSpider 2D Image | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2S,3S)-3-(2-Hydroxyethyl)-2-heptanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol | C28H46O3

(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2S,3S)-3-(2-Hydroxyethyl)-2-heptanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol

  • Molecular FormulaC28H46O3
  • Average mass430.663 Da
  • Monoisotopic mass430.344696 Da
  • ChemSpider ID23334014
  • 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)-5-[(2E)-2-[(1R,3as,7ar)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2S,3S)-3-(2-Hydroxyethyl)-2-heptanyl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2S,3S)-3-(2-Hydroxyethyl)-2-heptanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2S,3S)-3-(2-Hydroxyéthyl)-2-heptanyl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1S,2S)-2-(2-hydroxyethyl)-1-methylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)
20S,22S-Butyl-1α,24-dihydroxy-24,25,26-trinorvitamin D3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.6±6.0 kJ/mol
Flash Point: 242.5±24.7 °C
Index of Refraction: 1.544
Molar Refractivity: 129.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22648.83
ACD/KOC (pH 5.5): 45596.07
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22648.83
ACD/KOC (pH 7.4): 45596.07
Polar Surface Area: 61 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 408.2±5.0 cm3

Click to predict properties on the Chemicalize site






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