ChemSpider 2D Image | (21'R)-17'-{[5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-15',16',18',20',21'-pentahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-3,4,5,6-tetrahydro-24'H-spiro[pyran-2,28'-[4,2 5,29]trioxatricyclo[24.3.1.0~3,7~]triaconta[3(7),8,22]trien]-24'-one | C49H83NO13

(21'R)-17'-{[5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-15',16',18',20',21'-pentahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-3,4,5,6-tetrahydro-24'H-spiro[pyran-2,28'-[4,2 5,29]trioxatricyclo[24.3.1.03,7]triaconta[3(7),8,22]trien]-24'-one

  • Molecular FormulaC49H83NO13
  • Average mass894.182 Da
  • Monoisotopic mass893.586426 Da
  • ChemSpider ID8548947

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 16 defined stereocentres

More details:

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

(21'R)-17'-{[5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-15',16',18',20',21'-pentahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-3,4,5,6-tetrahydro-24'H-spiro[pyran-2,28'-[4,2 ;5,29]trioxatricyclo[24.3.1.03,7]triaconta[3(7),8,22]trien]-24'-one [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 954.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.6±6.0 kJ/mol
Flash Point: 531.1±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 241.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 17.69
ACD/KOC (pH 5.5): 43.04
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 644.26
ACD/KOC (pH 7.4): 1567.47
Polar Surface Area: 197 Å2
Polarizability: 95.7±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 740.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement