ChemSpider 2D Image | (1S,3R,5Z,7E,14xi,22E)-1,3-Dihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-24-one | C27H38O3

(1S,3R,5Z,7E,14ξ,22E)-1,3-Dihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-24-one

  • Molecular FormulaC27H38O3
  • Average mass410.589 Da
  • Monoisotopic mass410.282104 Da
  • ChemSpider ID29211903

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1S,3R,5Z,7E,14ξ,22E)-1,3-Dihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-24-on [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ,22E)-1,3-Dihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-24-one [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ,22E)-1,3-Dihydroxy-26,27-cyclo-9,10-sécocholesta-5,7,10,22-tétraén-24-one [French] [ACD/IUPAC Name]
2-Penten-1-one, 1-cyclopropyl-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-, (2E,4R)- [ACD/Index Name]
126860-83-1 [RN]
MC 1046
MC1046
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      MC 1046(Impurity A of Calcipotriol) is an impurity of Calcipotriol; Calcipotriol (MC 903; Calcipotriene) is a ligand of VDR-like receptors. MedChem Express HY-15264
      MC 1046(Impurity A of Calcipotriol) is an impurity of Calcipotriol; Calcipotriol (MC 903; Calcipotriene) is a ligand of VDR-like receptors. ;IC50 value:;Target: Vitamin D3 analog that displays minimal effects on calcium homeostasis. Regulates cell differentiation and proliferation; Calcipotriol (MC 903; Calcipotriene) exhibits antiproliferative activity against human HL-60, HL60/MX2, MCF-7, T47D, SCC-25 and mouse WEHI-3 cancer cell lines. MedChem Express HY-15264
      VD/VDR MedChem Express HY-15264
      Vitamin D Related MedChem Express HY-15264
      Vitamin D Related; MedChem Express HY-15264

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

Density: 1.1±0.1 g/cm3
Boiling Point: 584.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.2±6.0 kJ/mol
Flash Point: 321.1±26.6 °C
Index of Refraction: 1.574
Molar Refractivity: 120.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2311.19
ACD/KOC (pH 5.5): 8900.80
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2311.19
ACD/KOC (pH 7.4): 8900.80
Polar Surface Area: 58 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 366.2±5.0 cm3

Click to predict properties on the Chemicalize site


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