ChemSpider 2D Image | (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-y
l]oxy}-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl cyclohexanecarboxylate | C45H73NO15

(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-y l]oxy}-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl cyclohexanecarboxylate

  • Molecular FormulaC45H73NO15
  • Average mass868.059 Da
  • Monoisotopic mass867.498047 Da
  • ChemSpider ID9095256
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres


More details:






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

(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-y l]oxy}-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl cyclohexanecarboxylate [ACD/IUPAC Name]
(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-y l]oxy}-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(diméthylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-diméthyl-5-(propionyloxy)tétrahydro-2H-pyran-2-yl]oxy}-6-mét hyltétrahydro-2H-pyran-2-yl]oxy}-10-hydroxy-5-méthoxy-9,16-diméthyl-2-oxo-7-(2-oxoéthyl)oxacyclohexadéca-11,13-dién-4-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 912.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.6±6.0 kJ/mol
Flash Point: 505.4±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 224.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 9.41
ACD/KOC (pH 5.5): 53.77
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 321.10
ACD/KOC (pH 7.4): 1834.48
Polar Surface Area: 206 Å2
Polarizability: 89.1±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 713.6±5.0 cm3

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