ChemSpider 2D Image | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3R,5S)-3-Butyl-5-hydroxy-6-methyl-2-heptanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol | C31H52O3

(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3R,5S)-3-Butyl-5-hydroxy-6-methyl-2-heptanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol

  • Molecular FormulaC31H52O3
  • Average mass472.743 Da
  • Monoisotopic mass472.391632 Da
  • ChemSpider ID23334064

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 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-[(2R,3R,5S)-3-Butyl-5-hydroxy-6-methyl-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-[(2R,3R,5S)-3-Butyl-5-hydroxy-6-methyl-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-[(2R,3R,5S)-3-Butyl-5-hydroxy-6-méthyl-2-heptanyl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2R,4S)-2-butyl-4-hydroxy-1,5-dimethylhexyl]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-[(2R,3R,5S)-3-butyl-5-hydroxy-6-methylheptan-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)
(1α,22R,24S)-22-Butyl-1,24-dihydroxyvitamin D3
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454141/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 603.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.9±6.0 kJ/mol
Flash Point: 244.2±26.1 °C
Index of Refraction: 1.536
Molar Refractivity: 142.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.06
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 134926.69
ACD/KOC (pH 5.5): 163569.28
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 134926.69
ACD/KOC (pH 7.4): 163569.28
Polar Surface Area: 61 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 457.8±5.0 cm3

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