ChemSpider 2D Image | (1S,3R,5Z,7E,9xi)-9,10-Secopregna-5,7,10-triene-1,3-diol | C21H32O2

(1S,3R,5Z,7E,9ξ)-9,10-Secopregna-5,7,10-triene-1,3-diol

  • Molecular FormulaC21H32O2
  • Average mass316.478 Da
  • Monoisotopic mass316.240234 Da
  • ChemSpider ID44211117

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3R,5Z,7E,9ξ)-9,10-Secopregna-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ)-9,10-Secopregna-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ)-9,10-Sécoprégna-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1S,3aS,7aR)-1-ethyloctahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
103909-75-7 [RN]
22-Oxacalcitriol
Maxacalcitol [INN] [JAN] [USAN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 470.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.5±6.0 kJ/mol
Flash Point: 210.3±23.3 °C
Index of Refraction: 1.554
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2764.43
ACD/KOC (pH 5.5): 10118.03
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2764.43
ACD/KOC (pH 7.4): 10118.03
Polar Surface Area: 40 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 296.6±5.0 cm3

Click to predict properties on the Chemicalize site


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