ChemSpider 2D Image | (1S,3R,5Z,7E,9xi)-20-[(3-Ethyl-3-hydroxypentyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol | C28H46O4

(1S,3R,5Z,7E,9ξ)-20-[(3-Ethyl-3-hydroxypentyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol

  • Molecular FormulaC28H46O4
  • Average mass446.662 Da
  • Monoisotopic mass446.339600 Da
  • ChemSpider ID44208862

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3R,5Z,7E,9ξ)-20-[(3-Ethyl-3-hydroxypentyl)oxy]-9,10-secopregna-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ)-20-[(3-Ethyl-3-hydroxypentyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ)-20-[(3-Éthyl-3-hydroxypentyl)oxy]-9,10-sécoprégna-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1S,3aS,7aS)-1-[1-[(3-ethyl-3-hydroxypentyl)oxy]ethyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S,5Z)-5-[(2E)-2-[(1S,3As,7aS)-1-[(1R)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
131875-08-6 [RN]
182369-28-4 [RN]
CB1151
CID 78357862

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

KH 1060 [DBID]
KH-1060 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Lexacalcitol (KH1060) is over 100 times more active than 1alpha,25-dihydroxyvitamin D3 [1alpha,25-(OH)2D3], as judged by in vitro antiproliferative and cell differentiating assays.; IC50 value:; Target:; KH1060 metabolism could be blocked by the cytochrome P450 inhibitor, ketoconazole. MedChem Express HY-32340
      VD/VDR MedChem Express HY-32340
      Vitamin D Related MedChem Express HY-32340

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

Density: 1.1±0.1 g/cm3
Boiling Point: 601.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.7±6.0 kJ/mol
Flash Point: 317.6±31.5 °C
Index of Refraction: 1.544
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5459.30
ACD/KOC (pH 5.5): 16467.79
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5459.30
ACD/KOC (pH 7.4): 16467.79
Polar Surface Area: 70 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 414.0±5.0 cm3

Click to predict properties on the Chemicalize site


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