ChemSpider 2D Image | Benzyl (2S,3S,4S,6R)-6-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2, 10-dioxooxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl carbonate | C45H73NO15

Benzyl (2S,3S,4S,6R)-6-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2, 10-dioxooxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl carbonate

  • Molecular FormulaC45H73NO15
  • Average mass868.059 Da
  • Monoisotopic mass867.498047 Da
  • ChemSpider ID8435518

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

Benzyl (2S,3S,4S,6R)-6-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2, 10-dioxooxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl carbonate [ACD/IUPAC Name]
Benzyl-(2S,3S,4S,6R)-6-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2, 10-dioxooxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-ylcarbonat [German] [ACD/IUPAC Name]
Carbonate de benzyle et de (2S,3S,4S,6R)-6-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-14-éthyl-7,12,13-trihydroxy-3,5,7,9 ,11,13-hexaméthyl-2,10-dioxooxacyclotétradécan-4-yl]oxy}-4-méthoxy-2,4-diméthyltétrahydro-2H-pyran-3-yle [French] [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: 910.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.6±3.0 kJ/mol
Flash Point: 504.1±34.3 °C
Index of Refraction: 1.549
Molar Refractivity: 225.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 12.45
ACD/KOC (pH 5.5): 42.49
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 633.48
ACD/KOC (pH 7.4): 2162.56
Polar Surface Area: 209 Å2
Polarizability: 89.3±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 708.1±5.0 cm3

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