ChemSpider 2D Image | Pefcalcitol | C26H34F5NO4

Pefcalcitol

  • Molecular FormulaC26H34F5NO4
  • Average mass519.544 Da
  • Monoisotopic mass519.240784 Da
  • ChemSpider ID17279714

  • 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

2-[(1S)-1-[(3aS,7aS)-7-[(7E)-2-[(2Z,3S,5R)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene]-3a,4,5,6,7,7a-hexahydro-3a-methyl-1H-inden-3-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
2-{[(1S,3R,5Z,7E,9ξ,20S)-1,3-Dihydroxy-9,10-secopregna-5,7,10,16-tetraen-20-yl]oxy}-N-(2,2,3,3,3-pentafluoropropyl)acetamide [ACD/IUPAC Name]
2-{[(1S,3R,5Z,7E,9ξ,20S)-1,3-Dihydroxy-9,10-sécoprégna-5,7,10,16-tétraén-20-yl]oxy}-N-(2,2,3,3,3-pentafluoropropyl)acétamide [French] [ACD/IUPAC Name]
2-{[(1S,3R,5Z,7E,9ξ,20S)-1,3-Dihydroxy-9,10-secopregna-5,7,10,16-tetraen-20-yl]oxy}-N-(2,2,3,3,3-pentafluorpropyl)acetamid [German] [ACD/IUPAC Name]
381212-03-9 [RN]
Acetamide, 2-[(1S)-1-[(3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]-3a,4,5,6,7,7a-hexahydro-3a-methyl-1H-inden-3-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)- [ACD/Index Name]
KT5224XSHW
M5181
Pefcalcitol [INN] [USAN]
Pefcalcitol [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9573 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.5±6.0 kJ/mol
Flash Point: 325.1±31.5 °C
Index of Refraction: 1.523
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3135.95
ACD/KOC (pH 5.5): 11073.78
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3135.93
ACD/KOC (pH 7.4): 11073.70
Polar Surface Area: 79 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 406.2±5.0 cm3

Click to predict properties on the Chemicalize site


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